HMDB0110076 RDKit 3D TG(i-19:0/a-15:0/8:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 6.0152 -1.3252 -3.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 0.1705 -3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.8754 -4.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 2.3550 -4.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 3.2229 -4.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 3.3020 -3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 2.1794 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.6778 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 2.6342 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 3.1858 -2.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 3.6357 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 2.6080 -1.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8646 1.5991 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 0.7653 -1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -0.0900 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -0.1258 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -0.8737 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -2.3371 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -3.0216 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -4.4720 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -5.4201 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 -5.2861 1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -4.1306 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -4.3787 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -3.2218 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.5625 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -3.9626 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -2.8959 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -3.4308 -3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -2.5987 -4.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -2.1796 -4.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 -1.4511 -3.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -1.0989 -4.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -2.3486 -2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 3.3755 -0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 3.4114 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 2.7499 1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 4.1575 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 3.9985 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 2.5573 3.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 2.3209 5.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 0.9354 5.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -0.1578 5.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.2412 5.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 0.7600 4.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 0.3468 4.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 1.3622 4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 0.9942 4.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 2.0351 3.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -0.3161 3.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -0.7117 4.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -1.5586 -4.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -1.6404 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -1.8728 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 0.5278 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 0.4547 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 0.4936 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 0.4847 -5.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 2.6726 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 2.5597 -4.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 3.0637 -5.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.2936 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 3.7151 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 4.1560 -3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 1.3348 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 1.8037 -4.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 3.9792 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 4.5489 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 2.1389 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 2.1660 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 0.9832 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -0.5998 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -0.4972 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 -2.7889 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -2.6022 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -2.8134 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 -2.6105 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -4.6885 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 -4.8481 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -6.4613 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -5.5092 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -5.2028 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -6.2328 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -4.1090 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -3.1852 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -5.2611 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -4.6023 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -2.3005 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -2.9687 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -4.3466 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -2.6318 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -4.8528 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -4.3039 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -2.0570 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -2.5014 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -3.8023 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -4.4636 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.6399 -4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -3.1044 -5.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.5507 -5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -3.0986 -5.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.5219 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -0.8588 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 -2.0493 -5.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -0.3311 -5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.5329 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.8409 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -3.3423 -2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 3.8560 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 5.2435 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 4.6786 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 4.2999 3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 2.3663 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 1.9253 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.7548 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 3.0185 5.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 0.8879 6.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 0.6819 5.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -1.1048 5.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -0.3795 4.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -0.3676 6.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.2503 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 0.7782 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 1.7845 4.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 0.2632 5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -0.6480 4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 2.3075 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 1.5818 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.9687 5.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 2.9355 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 1.5974 3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 2.2616 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 -1.1167 4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.2404 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 -0.2124 4.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -0.2940 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 -1.7925 4.0680 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 2 0 8 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 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 32 34 1 0 12 35 1 0 35 36 1 0 36 37 2 0 36 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 11 67 1 0 11 68 1 0 12 69 1 1 13 70 1 0 13 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 33103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END