HMDB0069928 RDKit 3D TG(i-24:0/a-15:0/12:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 -5.4721 2.7702 4.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 2.7101 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 1.4146 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 1.4491 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 0.1983 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 0.0275 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -1.1955 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -1.1367 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.3679 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -2.4537 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -1.2431 -3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -1.3247 -3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -0.7922 -2.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.9446 -4.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -2.0790 -4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -2.8153 -3.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6619 -2.9226 -3.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -1.6722 -3.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -0.6362 -2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 -0.8416 -1.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.6983 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 1.5608 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 2.9471 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.7328 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 5.1077 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 5.8996 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 6.0493 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 6.8158 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 6.9712 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 7.6902 2.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 8.0425 3.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 7.2628 3.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 6.2162 3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 4.8405 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.2679 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 4.6765 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 3.9561 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 4.2717 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 3.9210 -2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 4.2906 -3.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 3.9285 -4.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 4.3123 -6.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 2.4687 -4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -4.1132 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -4.4458 -2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -3.5494 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -5.7700 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -6.6946 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -7.9872 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -9.0344 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 -8.9371 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -8.8812 2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -7.8744 2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -6.5286 3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -5.7278 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -4.3471 2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -4.4496 4.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.0437 4.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -5.2134 4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 -4.5940 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 2.3301 5.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 3.8216 5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 2.1760 5.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0791 2.8021 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 3.5543 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 1.3689 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 0.5683 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 2.3738 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 1.4752 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 0.2692 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2168 -0.6453 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 0.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 0.0066 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -1.3052 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 -2.0805 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 -0.1977 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 -1.1172 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 -2.2980 -3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 -3.2660 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -2.6564 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -3.3222 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.1158 -4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.3578 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -1.0680 -4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -2.5270 -5.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -2.2496 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.4545 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -3.5376 -4.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 1.2289 -3.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 0.6525 -3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 1.0743 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 1.7095 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 2.8628 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 3.4987 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 3.2063 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 3.7265 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 5.0005 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 5.6582 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 6.9121 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 5.3939 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 6.7126 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 5.1007 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 7.8265 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 6.2657 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 6.0798 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 7.7132 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 7.0660 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 8.6186 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 8.8100 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 8.9129 4.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 6.9196 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 8.1087 4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 6.6723 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 6.1507 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 4.3654 3.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 4.2471 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 3.1286 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 4.2114 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 4.3416 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 5.7632 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 2.8512 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 4.2800 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 3.6735 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 5.3241 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 2.8211 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 4.4903 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 5.3620 -4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 3.7246 -4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 4.5553 -3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 3.9116 -6.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 3.9238 -6.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 5.4246 -6.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 2.3004 -3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 2.1709 -5.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 1.8340 -4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -5.6895 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -6.2404 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -6.9601 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -6.2738 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -8.4271 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -7.7930 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -9.3794 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -9.9686 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -8.2261 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -9.9476 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -9.0078 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -9.9350 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -7.7779 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -8.3254 3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -5.9087 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -6.6325 4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -6.1519 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -5.5054 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.8175 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -3.8092 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -4.9539 4.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -2.3282 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -3.0905 5.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -2.7322 5.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -5.1771 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -6.2683 3.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -4.8300 3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -3.4904 2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -4.9838 1.9743 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 2 0 12 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 2 0 19 21 1 0 21 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 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 41 43 1 0 16 44 1 0 44 45 1 0 45 46 2 0 45 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 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 15 84 1 0 15 85 1 0 16 86 1 1 17 87 1 0 17 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END