HMDB0094506 RDKit 3D DG(22:0/a-21:0/0:0) 141140 0 0 0 0 0 0 0 0999 V2000 -17.3780 3.3836 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2533 2.3816 -3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6139 1.3306 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5514 0.2748 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2222 0.8152 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2571 1.5052 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9006 2.0306 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8749 0.9080 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2641 -0.0923 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2473 -1.1923 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8634 -0.6871 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -1.8254 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6812 -2.5939 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7129 -3.7291 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3810 -3.2586 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -2.3455 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -2.0030 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -1.2419 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 0.1040 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 1.0786 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 1.6024 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 0.6399 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -0.0429 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.5058 3.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -0.3173 3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 0.0878 3.3315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8903 1.5196 3.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 2.3427 3.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 0.1109 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.6817 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -1.4191 2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -0.6197 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 0.3753 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -0.1670 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.6346 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 -0.0570 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 -1.3993 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -2.1912 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4731 -1.7719 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4291 -1.4824 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 -2.5936 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6678 -2.2183 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 -1.9765 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0854 -1.6127 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8686 -0.3434 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7856 0.7776 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6169 2.1146 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 2.6236 -2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1688 4.0145 -3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0006 2.9491 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7081 1.8267 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2462 3.0509 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7015 3.5359 -4.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0458 4.3737 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3269 2.9085 -3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1099 1.9546 -4.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8432 1.8213 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5485 0.8181 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3985 -0.1450 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9237 -0.5277 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8094 1.4484 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5661 -0.0909 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6174 0.8000 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9817 2.3512 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5519 2.7382 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 2.4983 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8991 1.3556 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7333 0.4970 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3376 0.3470 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2454 -0.5876 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5435 -1.8287 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2460 -1.8399 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4679 0.0078 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9267 -0.1529 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1784 -2.4906 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8751 -1.3876 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2171 -1.9616 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6542 -2.9830 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6902 -4.4291 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1375 -4.3372 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 -4.2132 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 -2.7598 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -2.8085 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -1.4142 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 -2.9473 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.4019 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -1.1420 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -1.8231 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 0.0254 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 0.5883 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 0.7275 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 1.9769 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 2.2852 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 2.3225 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -1.4096 3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -0.3256 4.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -0.5934 3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 1.5136 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 1.8561 3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 3.0130 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.6130 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -0.2489 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 0.5628 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.3045 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -0.1416 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -1.2101 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 1.6720 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 0.5248 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 0.6680 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 -0.0743 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -2.0121 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 -1.2886 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 -3.2385 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6187 -2.4538 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5523 -0.9860 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 -2.6615 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1470 -0.5861 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -1.1922 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 -3.5274 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 -2.8306 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3606 -1.2714 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7105 -2.9995 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0186 -1.2325 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3659 -2.9332 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 -1.4799 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2668 -2.4927 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9409 -0.3574 -3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7323 -0.1437 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8077 0.5487 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5470 0.6417 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3237 2.8926 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6909 2.0464 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 2.0472 -3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2853 3.8614 -3.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9839 4.5763 -3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8871 4.5177 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9399 3.8672 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7009 3.2699 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5126 0.8252 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8266 1.9491 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4982 1.9106 -0.4106 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 26 29 1 0 29 30 1 0 30 31 2 0 30 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 48 49 1 0 48 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 27 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 49134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END