HMDB0065391 RDKit 3D TG(i-21:0/a-13:0/a-21:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 -3.2227 -2.2939 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -3.3779 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -4.3433 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 -3.5023 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 -5.4222 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 -6.2524 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -6.9676 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -7.8655 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -8.5755 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -7.8942 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -6.8310 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -6.2991 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -5.2402 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -5.6418 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -4.5248 3.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -3.9403 3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8994 4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -2.2895 3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -1.3973 4.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -0.2041 5.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 0.9807 4.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 2.0265 4.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 1.3683 3.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 2.7355 2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 3.3589 1.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0212 4.9256 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 5.6523 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 6.9899 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 7.4751 2.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 7.9192 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 9.1058 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 9.0598 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 8.1857 2.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 6.7466 2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 5.9731 3.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 4.5672 3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 3.5918 4.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 2.2449 3.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 1.6708 3.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.3940 2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.0319 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -1.1858 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.4381 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 -2.4991 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -2.6910 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -3.1117 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 -3.2961 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -2.0329 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -3.7545 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 3.2499 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 3.3552 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 3.5283 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 3.2851 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 3.5859 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 3.4731 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 3.7539 -3.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 3.5783 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 3.8620 -4.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 3.6706 -4.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 3.9348 -5.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 5.3748 -6.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4857 6.3474 -4.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 5.5689 -7.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 4.6160 -8.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -2.1766 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -1.3103 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -2.5230 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -3.8909 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.8827 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 -4.7351 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 -2.6198 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -4.0835 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -3.2148 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 -6.0684 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -4.9085 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7887 -7.0535 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 -5.7039 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -7.6760 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -6.3157 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -7.3490 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -8.6636 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -9.4208 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -9.2000 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -8.6838 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -7.4634 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -5.9180 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -7.1025 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -7.1542 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -5.8976 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -4.4250 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -4.8741 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -6.0615 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -6.4577 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -3.7229 3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -4.9395 4.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -3.4750 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -4.7712 3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -2.1230 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -3.3211 5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -3.1286 3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -1.8022 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -2.0519 5.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -1.0692 4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.5204 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 0.0925 6.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 2.9953 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 3.2839 3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 3.3951 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 5.0308 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 5.1492 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 7.4281 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 8.2014 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 9.7025 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 9.8479 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 8.9494 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 10.1654 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 8.6415 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 8.2950 3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 6.2014 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 6.7148 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 6.0539 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 6.4159 4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 4.6552 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 4.2442 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 3.9811 5.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 3.4100 5.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 1.5623 4.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 2.3395 3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.4228 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.3914 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -0.3909 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 0.5128 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 0.8218 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -0.3611 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -0.9430 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -2.0529 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 -1.6344 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -0.4843 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -3.4726 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -2.0927 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -1.7595 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -3.4651 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -4.1291 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -2.4124 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -4.0817 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -1.1881 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -1.8909 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 -2.0580 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -3.3411 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -4.8658 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 -3.4864 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 2.2870 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 3.9802 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 4.6213 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 2.9041 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 2.3880 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 4.0612 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 4.8152 -3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 3.0887 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 4.2478 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 2.5419 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 3.0861 -5.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 4.8338 -4.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 2.6712 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 4.3892 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 3.2218 -6.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3176 3.7625 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 5.5634 -6.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 5.8045 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9884 7.2468 -5.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 6.6319 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 6.6126 -7.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9478 5.3292 -7.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 3.6144 -8.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6089 4.9901 -9.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 4.4650 -8.2368 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 3 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 25 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 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 61 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 24106 1 0 24107 1 0 25108 1 6 26109 1 0 26110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 49151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END