HMDB0189709 RDKit 3D CL(10:0/13:0/a-13:0/14:0) 192191 0 0 0 0 0 0 0 0999 V2000 3.9128 -1.4287 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -2.8678 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -3.1351 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -2.2464 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -2.4727 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -1.5190 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -1.7276 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -0.9440 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -0.8976 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.3053 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 1.1851 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 1.8395 -3.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 1.5104 -4.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 1.7958 -4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.7743 -5.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 2.0798 -3.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.3334 -2.9617 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3672 1.1740 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.0188 -2.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -0.4509 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 0.3393 -4.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -1.7586 -4.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -1.9348 -6.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -3.2299 -6.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -4.4512 -6.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -4.9412 -5.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -5.3556 -6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -4.3134 -7.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -4.8888 -8.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -3.8184 -9.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -3.3851 -10.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -2.6594 -9.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 -1.6187 -10.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 3.6847 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 3.9720 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 5.5929 -1.9103 P 0 0 0 0 0 5 0 0 0 0 0 0 3.6192 6.1793 -2.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 6.4710 -2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 5.8924 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 6.1935 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 6.5242 1.8714 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9208 7.6506 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 6.7796 2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 7.0480 4.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 7.2724 5.1583 P 0 0 0 0 0 5 0 0 0 0 0 0 0.6539 7.9809 6.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 8.2959 4.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 5.8122 5.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 5.3896 6.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 3.9515 6.9084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7410 3.2413 8.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 1.8546 7.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 1.1460 7.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 1.7129 7.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.3556 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.7065 6.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -2.1799 5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -2.8829 6.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -4.3532 5.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -4.6372 4.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -6.1311 4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -6.7966 5.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -6.2097 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 3.9090 6.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 3.5842 5.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 3.3348 4.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 3.5794 4.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 3.8272 3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 5.1191 2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 5.4698 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 4.8606 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 3.4875 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 2.4453 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.6558 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 1.3814 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 1.3343 2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 2.4067 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 2.3922 4.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -1.3568 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -0.9629 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -0.9159 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -3.4829 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -3.1810 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.9295 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -4.1889 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -2.4623 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.1719 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -3.4886 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -2.2585 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -1.8308 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -0.4760 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -2.8410 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -1.5578 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.2954 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 0.0924 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 -0.5632 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -2.0147 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -0.4188 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -0.7610 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 1.6186 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 1.3014 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 1.7097 -3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 2.9742 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.1989 -5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 0.4558 -4.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 2.2499 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 1.3971 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 1.0582 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.7779 -4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -2.5393 -4.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.0410 -6.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -1.9301 -6.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -3.1524 -7.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -3.0982 -6.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -5.3268 -6.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -4.4024 -4.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -4.1888 -5.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -5.8056 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -5.6262 -6.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -6.3332 -7.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 -3.7501 -8.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -3.5693 -7.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -5.7855 -9.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -5.2064 -8.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 -4.2688 -10.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 -2.3808 -10.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -3.4089 -11.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -4.0924 -10.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -2.1664 -8.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 -2.9471 -8.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 -0.7021 -9.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -2.0277 -11.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -1.4059 -10.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 3.9766 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 4.4261 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 7.4129 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 7.1064 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 5.3943 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 5.7003 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 7.6974 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 5.9834 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 7.7182 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 9.2575 4.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 5.3085 7.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 6.0336 7.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 3.5026 6.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 3.4243 8.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 3.6240 8.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -0.8114 7.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -0.7538 8.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -0.1872 5.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -0.2803 6.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.6415 6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.3868 4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -2.7992 7.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -2.4242 5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -4.7350 6.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 -4.8862 5.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -4.2529 3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -4.2367 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -6.2117 3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -6.5811 4.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.8572 4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -6.7177 6.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -5.2096 5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -5.9789 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -6.8210 5.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 2.5655 5.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 4.2569 5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 3.7707 3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 2.9602 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 5.9236 3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 5.2335 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 5.5350 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 6.6031 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 5.3881 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 5.3446 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 3.0501 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 3.4716 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 1.5598 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 1.9433 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 3.4927 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 2.7363 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 1.1989 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.5221 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 0.3431 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 1.3931 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 3.4147 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 2.1922 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.8033 5.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 3.4064 5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 1.9828 4.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 17 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 50 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 12102 1 0 12103 1 0 13104 1 0 13105 1 0 17106 1 6 18107 1 0 18108 1 0 22109 1 0 22110 1 0 23111 1 0 23112 1 0 24113 1 0 24114 1 0 25115 1 0 25116 1 0 26117 1 0 26118 1 0 27119 1 0 27120 1 0 28121 1 0 28122 1 0 29123 1 0 29124 1 0 30125 1 0 31126 1 0 31127 1 0 31128 1 0 32129 1 0 32130 1 0 33131 1 0 33132 1 0 33133 1 0 34134 1 0 34135 1 0 38136 1 0 40137 1 0 40138 1 0 41139 1 1 42140 1 0 43141 1 0 43142 1 0 47143 1 0 49144 1 0 49145 1 0 50146 1 6 51147 1 0 51148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 63167 1 0 67168 1 0 67169 1 0 68170 1 0 68171 1 0 69172 1 0 69173 1 0 70174 1 0 70175 1 0 71176 1 0 71177 1 0 72178 1 0 72179 1 0 73180 1 0 73181 1 0 74182 1 0 74183 1 0 75184 1 0 75185 1 0 76186 1 0 76187 1 0 77188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 M END