HMDB0008531 RDKit 3D PC(22:0/18:1(11Z)) 152151 0 0 0 0 0 0 0 0999 V2000 -17.7801 -0.7274 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2347 -0.2880 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8587 1.1803 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3230 1.6361 4.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0895 0.9255 4.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9145 1.0893 3.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7812 0.3522 4.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2175 -0.6435 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5605 -1.1849 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3876 -1.0919 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9669 0.3222 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8096 0.3942 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5865 -0.3409 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4403 -0.2489 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 -0.9712 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -0.4516 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -1.2337 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -1.1236 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -1.9189 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -0.1091 1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 0.0945 0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1386 0.1904 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 0.3883 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -0.5647 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.6631 -0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -0.3936 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -1.5762 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -1.7002 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -0.4521 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -0.2196 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -1.3168 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -1.5603 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3597 -0.3336 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 0.0567 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 -1.0377 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2276 -0.6356 -2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0561 0.5770 -2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0236 0.4521 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9813 -0.6806 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -0.8318 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -1.1508 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8261 -0.2646 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2763 1.1434 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6050 1.3574 2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6977 0.8121 4.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0998 1.1249 4.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 1.4173 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 1.5325 -1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 2.9400 -2.2949 P 0 0 0 0 0 5 0 0 0 0 0 0 0.7276 3.5810 -2.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 3.9871 -1.6069 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0033 2.6408 -3.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 1.7186 -4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.4848 -5.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 0.5402 -5.7272 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9268 -0.8334 -5.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 0.7832 -7.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 0.7033 -4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8886 -0.6553 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3723 -0.0094 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4845 -1.7442 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3642 -0.9476 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9766 -0.5017 3.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2246 1.3960 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8221 1.7319 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1778 2.7329 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1195 1.4765 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7477 1.3805 5.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2867 -0.1431 4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1585 0.7710 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6383 2.1714 3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3829 0.6262 5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3726 -1.1397 4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7140 -2.2933 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4582 -0.8112 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5935 -1.7443 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7665 -1.4901 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8145 0.9458 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6365 0.8186 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0770 0.0440 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4929 1.4673 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -1.4120 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 0.0484 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7257 -0.7471 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 0.8027 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.8446 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -2.0778 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 0.6204 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4516 -0.4194 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 -2.3204 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -0.9507 3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -0.6996 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 0.9948 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -0.7893 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.4412 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.5745 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -2.4926 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -1.5318 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.7399 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -2.5976 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 -0.4737 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 0.4104 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.0729 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 0.7558 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 -2.2565 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3681 -1.0945 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -2.4349 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 -1.8017 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 -0.5851 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 0.5042 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9237 0.9116 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8414 0.3999 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8218 -1.9739 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9340 -1.2744 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8333 -1.5250 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5862 -0.4385 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7338 0.7316 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4494 1.4877 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4823 0.4482 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6059 1.4218 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5246 -0.4964 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4282 -1.6404 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7048 -1.6747 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6783 0.0771 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1071 -2.1544 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5976 -1.4684 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7471 -0.4298 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9723 -0.6999 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5180 1.6418 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2368 1.7445 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7867 2.4679 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4531 1.0083 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6166 -0.3051 4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9375 1.2017 4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8288 0.3949 4.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3918 2.1500 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1343 1.0505 5.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 1.4119 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 2.2412 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.7866 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 2.0614 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 1.1424 -6.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 2.4660 -5.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -0.8513 -5.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -1.4059 -6.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -1.3514 -4.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 1.4517 -6.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 -0.1735 -7.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 1.2003 -7.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 0.1430 -5.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 0.3415 -3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.7964 -4.6521 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 21 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 55 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 21 92 1 6 22 93 1 0 22 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 53140 1 0 53141 1 0 54142 1 0 54143 1 0 56144 1 0 56145 1 0 56146 1 0 57147 1 0 57148 1 0 57149 1 0 58150 1 0 58151 1 0 58152 1 0 M CHG 2 51 -1 55 1 M END