HMDB0112269 RDKit 3D PS(18:1(11Z)/14:0) 122121 0 0 0 0 0 0 0 0999 V2000 14.3047 1.4108 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1451 0.6426 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2892 0.4195 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 1.7125 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2171 2.6261 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.1936 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2589 1.0344 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8946 -0.0272 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0618 -0.1656 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -0.3486 2.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 0.9097 2.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 0.8573 2.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -0.3315 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -0.2703 2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -1.3730 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.5051 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -0.3317 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.1174 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 -0.4889 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 1.2344 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 1.7812 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 0.8079 0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4688 0.2041 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -0.8226 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -1.5307 -2.8864 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9490 -2.0439 -3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -0.3499 -3.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -2.8132 -2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -4.0088 -2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 -5.1969 -2.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8244 -6.3845 -2.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 -5.2320 -4.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -6.2024 -5.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -4.2493 -4.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 1.3675 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 0.8994 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.1102 2.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 1.5467 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0047 0.7596 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 0.8307 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 0.2159 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8905 0.7814 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8829 0.7818 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1065 -0.5918 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9296 -1.0440 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3530 -0.8175 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0372 0.4224 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9654 1.6438 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9396 2.7220 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7675 3.9245 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1676 1.4074 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5837 0.9444 -3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 2.4513 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2104 1.1745 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0626 -0.3458 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5064 -0.2550 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2544 -0.1504 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3305 2.2369 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4324 1.4266 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4676 3.5831 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0745 2.9842 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1878 3.0765 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7674 2.2559 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0871 1.0486 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 -0.9010 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5916 0.5710 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5612 -1.1580 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7392 -0.4169 3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -1.2191 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 1.0319 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4146 1.8101 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5131 0.8056 3.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 1.8164 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -1.2530 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.3755 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.3836 3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.7491 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -2.3327 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -1.3976 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -2.3643 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -1.8209 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -0.6651 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.5195 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 2.0975 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 2.6426 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.0462 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.0135 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -0.0817 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -0.8372 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -4.0588 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -4.0376 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -5.1986 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -6.3149 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -7.2223 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -4.0055 -4.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 1.5177 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 2.5936 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 1.0196 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -0.3089 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 1.9076 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 0.3449 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 -0.9208 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 0.3135 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7481 1.8453 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4175 0.2218 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7262 1.5686 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8302 1.1870 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3438 -1.1836 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0469 -1.0274 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8078 -2.2149 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4051 -0.7861 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8372 -1.3370 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7618 -1.5542 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7849 0.6798 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1802 0.2137 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9285 2.0900 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1146 1.5879 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9875 2.3757 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7337 2.9303 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8565 3.5644 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4873 4.7127 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7000 4.2463 0.4336 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 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 22 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 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 27 89 1 0 29 90 1 0 29 91 1 0 30 92 1 1 31 93 1 0 31 94 1 0 34 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 50122 1 0 M END