HMDB0109189 RDKit 3D TG(i-18:0/a-21:0/15:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -5.6592 -2.3373 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -3.3952 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 -4.6412 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -5.7746 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -6.4537 2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -7.1417 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -6.5629 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -5.9018 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -4.7489 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -4.3310 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -3.8837 -2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -2.6911 -2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -1.5310 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -0.3940 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 0.7771 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.8062 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 1.8399 -1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.8761 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 3.9706 -1.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3985 5.0772 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 4.5246 0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 5.1120 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 6.2708 2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 4.4542 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 5.0872 4.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 4.4489 5.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 2.9793 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 2.4741 5.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 2.8682 7.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 2.4209 8.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 2.8491 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 2.2783 9.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.7712 9.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 0.1436 9.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 0.5491 8.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -0.1349 8.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 0.3236 7.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 -0.3076 7.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6021 0.2278 6.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 -1.8227 7.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 4.4732 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 4.2408 -3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 3.5870 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 4.6977 -4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 3.8820 -5.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 2.5532 -5.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.4257 -5.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 0.7619 -4.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 0.2493 -6.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.4280 -5.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -1.6246 -5.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -2.4114 -4.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -3.0651 -5.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -2.1949 -6.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -1.3194 -5.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -0.4422 -5.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 0.5818 -6.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 1.6674 -6.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 2.6616 -5.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 3.5797 -5.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 2.9383 -5.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 4.5302 -6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 5.4324 -6.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6416 -2.2585 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7611 -2.5596 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -1.3479 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -2.9653 3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 -3.4586 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 -4.9066 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3928 -4.3175 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -5.3773 4.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -6.5497 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -7.2637 3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -5.7279 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -7.9079 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 -7.9342 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -7.3507 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -5.8592 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -6.7614 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -5.6944 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -5.0017 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -3.8609 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -3.6331 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -5.2752 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -3.6585 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -4.6977 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -2.9178 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -2.3489 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.7375 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -1.2157 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -0.0995 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 -0.6918 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 3.2389 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 2.3924 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 3.4799 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 5.9976 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 5.3616 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 4.6355 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 3.3681 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 5.0906 4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 6.1574 4.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 4.9766 6.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 4.6525 5.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 2.4733 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 2.6193 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 1.3422 5.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 2.6491 5.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.3230 7.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 3.9268 7.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 1.3521 8.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 3.0237 8.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.6746 10.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.9685 9.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 2.6326 10.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 2.6745 8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 0.4660 10.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 0.4457 8.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 0.4027 10.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.9707 9.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 0.3658 7.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.6390 8.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -1.2204 8.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 0.1629 9.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 0.0399 6.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 1.4151 7.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 -0.0740 8.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2904 -0.3416 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3112 1.2956 6.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7132 0.2377 6.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 -2.1642 6.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -2.0367 6.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 -2.2321 8.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 5.7690 -4.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 4.8293 -4.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 3.9024 -6.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 4.4968 -6.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 2.7440 -5.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.2648 -7.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 0.5992 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 1.6470 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 1.2201 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -0.2007 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 0.9894 -6.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -0.5688 -6.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -0.5621 -6.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 0.2996 -5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -2.3232 -5.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -1.3453 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -1.7717 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -3.2492 -3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -3.6792 -6.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -3.8578 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 -2.9078 -6.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.7439 -7.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -0.7173 -4.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -1.9914 -4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -0.1121 -5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 -1.1860 -6.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 0.0048 -7.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 1.0027 -7.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 1.2329 -6.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 2.2833 -7.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 3.3550 -5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 2.2388 -4.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 4.2298 -4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 2.0783 -4.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2604 3.7042 -4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 2.7601 -6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 4.0280 -7.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 5.1789 -6.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 6.1207 -7.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 4.9207 -6.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 6.1102 -5.8953 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 2 0 15 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 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 38 40 1 0 19 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 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 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 60 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 18 93 1 0 18 94 1 0 19 95 1 6 20 96 1 0 20 97 1 0 24 98 1 0 24 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 39127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 40132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 61166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END