HMDB0068262 RDKit 3D TG(22:0/i-20:0/a-17:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -1.0474 -1.5825 -6.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -0.3694 -7.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 0.7209 -6.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 0.2176 -5.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 1.2244 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 1.7486 -3.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 2.7350 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 3.3066 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 2.2082 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 2.7747 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.5897 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 1.8434 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 2.3139 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 3.5503 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 3.8666 3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 5.1174 3.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 5.4778 3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 5.7467 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 6.0649 2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 7.1979 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 7.2809 4.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 6.2025 4.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 6.5533 5.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 4.8423 4.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 3.9442 5.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 2.5073 5.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2420 1.7594 6.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 0.3741 6.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -0.4197 7.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 0.2313 7.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -1.7969 7.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -2.5538 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -2.7755 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 -3.5094 5.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -3.7656 3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -4.4153 2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -3.5315 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -4.2145 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 -3.4079 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -3.2264 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5336 -2.4342 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3558 -2.3746 2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6502 -1.6651 2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5763 -0.2232 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6626 -2.3593 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9291 -1.5309 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 2.0058 3.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.2920 3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 1.0404 3.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.7582 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.2931 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -0.9653 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -2.0592 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -2.6824 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -3.7649 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -4.4958 -2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -3.7828 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -2.8057 -4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -2.1470 -5.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -1.3733 -4.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -0.6699 -5.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 0.0947 -5.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 0.8009 -6.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 1.6866 -5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 1.4108 -4.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 0.8901 -3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5613 0.8936 -3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -0.5344 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -1.9075 -7.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -2.4363 -6.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -1.4543 -6.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 0.0785 -8.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -0.5913 -7.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 1.5603 -6.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.0558 -6.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.7463 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -0.0567 -5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 2.0791 -4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.8653 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 0.8744 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 2.2227 -4.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 3.5522 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 2.1919 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 3.7623 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 4.1158 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 1.7767 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 1.4665 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 3.5290 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 3.3131 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 0.9674 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.9336 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 2.4582 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 0.8386 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.5425 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 1.4938 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 4.3920 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 3.2149 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 3.8689 3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 3.0270 3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 5.2940 4.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 5.9546 3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 6.4742 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 4.7614 4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 4.9120 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 6.6067 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 6.1949 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 5.1317 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 7.3682 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 8.1683 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 7.3747 4.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 8.2896 4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 4.2504 5.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 4.1536 6.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 2.2526 5.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 1.9061 5.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 2.1853 7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -1.9781 8.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -2.3770 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -3.5900 7.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -2.1273 8.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -1.8778 5.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 -3.4384 6.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -4.4522 5.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -2.7881 4.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -4.5632 4.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -2.9204 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -5.4135 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -4.4528 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 -2.5740 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -3.3745 3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -4.4812 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -5.1922 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -2.4297 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -3.9953 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4838 -4.1619 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -2.5528 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0609 -2.9155 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1731 -1.4211 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7006 -1.9046 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4834 -3.4428 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1103 -1.7168 3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 0.0134 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0835 0.0548 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8911 0.4342 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9345 -3.3632 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2978 -2.4591 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1416 -1.0154 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8672 -0.7234 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8162 -2.1402 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 0.2784 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 1.5759 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -1.0381 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 0.2478 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -0.3427 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -1.5407 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.9168 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.7286 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -3.0099 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.7899 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -3.4087 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -4.5082 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -5.3253 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -5.1573 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -3.3363 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -4.5708 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -1.9925 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -3.3773 -4.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -1.4752 -5.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -2.9285 -6.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -2.0078 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.5923 -4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 0.0447 -6.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 -1.3502 -6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 0.7930 -4.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 -0.6797 -4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 0.0796 -6.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 1.4252 -6.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9609 2.3954 -6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 2.5057 -4.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 0.7129 -5.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 2.3938 -4.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5477 1.5389 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8436 1.9430 -3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 0.3880 -4.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 0.3853 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -1.1169 -4.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -0.6085 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3781 -1.0337 -2.5688 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 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 1 0 22 23 2 0 22 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 2 0 29 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 43 45 1 0 45 46 1 0 26 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 25112 1 0 25113 1 0 26114 1 1 27115 1 0 27116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 44142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 46149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END