HMDB0112404 RDKit 3D PS(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 136135 0 0 0 0 0 0 0 0999 V2000 -18.0141 0.3851 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7333 -0.2781 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5776 0.4300 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6659 0.3913 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4256 1.1850 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3266 1.3021 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3275 0.9184 -3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0566 0.2801 -3.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9144 1.0835 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9704 1.6280 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7270 1.6210 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6431 0.9836 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5180 -0.0517 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3956 -0.9495 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2150 -0.6416 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9876 -0.3933 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 -0.4111 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 0.8115 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.9297 2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.2286 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 0.0635 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -1.1490 2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -2.2230 2.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.3076 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -2.6432 1.7679 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2514 -2.7081 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 -2.1166 1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -0.8257 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 0.0703 1.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -0.6491 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.7378 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 0.8320 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.0267 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -0.0014 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0608 1.2863 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 1.9236 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2698 1.2075 2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6452 0.7961 2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7352 -0.1480 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3869 0.0127 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1558 1.2054 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6122 0.7914 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4174 2.0085 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8694 1.6725 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5398 1.0247 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5382 1.9071 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -2.9378 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -4.1654 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -4.2281 -1.7329 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6500 -4.5007 -2.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -5.3493 -2.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -2.6482 -2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -2.2506 -3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -0.8175 -3.6250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4681 -0.8356 -3.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 0.0542 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.6554 -1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 0.2050 -2.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5408 0.7264 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8536 1.3098 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6977 -0.2579 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6046 -0.2318 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7400 -1.3701 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5864 0.1220 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6741 1.5188 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6951 -0.6209 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5310 0.9550 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5045 2.1783 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5388 0.6714 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1757 1.7656 -3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3870 1.0623 -4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0630 -0.0458 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0393 -0.7072 -3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8875 1.2450 -4.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2113 2.2047 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8024 2.7938 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6412 1.5154 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6365 1.5159 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4282 -0.3083 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2251 -1.0163 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7276 -2.0252 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3229 -0.6488 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -0.1748 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -0.6654 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 -1.3279 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 1.7026 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 1.8866 3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 -1.2118 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -0.3097 4.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 0.7905 2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.5760 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -3.3813 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -3.8099 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -2.2994 3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 -0.9877 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -1.3637 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 1.1713 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.4064 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 0.4707 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 1.8969 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.2120 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -1.1000 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1766 -0.3292 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9256 -0.8419 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9183 1.1966 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 2.0130 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9770 2.8831 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5164 2.2941 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3362 1.8935 3.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 0.3037 2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0424 0.2179 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3534 1.6517 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2156 -1.1322 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3703 -0.7857 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7343 1.6037 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0920 1.9591 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 0.0995 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9477 0.2837 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3396 2.7441 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9667 2.4672 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9208 1.0353 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3999 2.5978 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6185 0.8845 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1575 0.0002 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0279 1.4063 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0995 2.8979 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5857 2.1046 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -2.1753 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -2.6894 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -4.8316 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -2.8732 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -2.3528 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -0.4197 -4.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 0.0159 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -1.7128 -3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 0.8530 -1.4069 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 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 28 29 2 0 28 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 2 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 25 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 54 56 1 0 56 57 2 0 56 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 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 25 92 1 1 26 93 1 0 26 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 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 46127 1 0 47128 1 0 47129 1 0 51130 1 0 53131 1 0 53132 1 0 54133 1 6 55134 1 0 55135 1 0 58136 1 0 M END