HMDB0115316 RDKit 3D PA(22:2(13Z,16Z)/22:2(13Z,16Z)) 141140 0 0 0 0 0 0 0 0999 V2000 -18.2877 -3.6959 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7995 -3.8133 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1923 -3.1555 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4543 -1.6970 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9277 -0.8893 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4875 -1.1182 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5853 -0.1962 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9005 1.2329 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2256 1.6232 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3377 2.5444 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8624 3.3348 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3889 3.2315 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 1.8590 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3232 1.3238 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9871 -0.0249 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5692 -0.3809 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 -0.5115 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 -0.8951 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 -1.0800 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.0979 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 1.3200 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 1.0220 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 1.0244 -1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 0.7482 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 0.4641 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 0.1542 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0766 1.3166 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 2.4893 0.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 3.7510 2.0314 P 0 0 0 0 0 5 0 0 0 0 0 0 0.7163 3.1340 3.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 4.5901 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 4.7930 1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.1486 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -1.4076 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -2.2288 0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.8469 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 -1.5835 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -0.1071 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 0.7249 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 0.3207 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 1.1104 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 0.6505 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 0.8539 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2952 0.3525 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3129 0.5377 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6601 0.0295 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1647 0.7116 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2412 1.4206 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1993 1.7368 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0267 1.3050 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8420 0.5306 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0808 -0.0262 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0701 -1.5501 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 -2.1054 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3029 -3.6389 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5555 -4.2335 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6363 -2.7344 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7898 -3.8484 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6626 -4.4843 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3359 -3.4229 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5758 -4.9148 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5901 -3.6610 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0935 -3.3227 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9369 -1.3286 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5264 -1.4493 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2922 0.1267 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3703 -1.4139 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1884 -2.1793 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5336 -0.5335 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0026 1.4226 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6411 1.7634 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5059 1.0872 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8688 2.7882 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0263 4.4237 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 3.2791 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8752 3.5734 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0327 3.9185 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7843 1.1732 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7235 2.1381 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0058 2.0731 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4723 1.3767 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4971 -0.8024 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5620 -0.1988 -2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 0.4147 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -1.2965 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7142 0.3351 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 -1.4296 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 -1.8782 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -0.1939 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -1.8843 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -1.5310 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.4288 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 -0.1796 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 2.0813 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 1.7739 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -0.3957 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.3196 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.7203 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 1.5418 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 1.0709 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 5.4371 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 4.8005 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -2.9203 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -1.3194 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -2.1140 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -2.0144 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.0485 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 0.1880 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 1.7742 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.6581 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -0.7593 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 0.4520 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 0.9034 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 2.1972 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3174 1.1453 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 -0.4318 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0467 1.9725 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6385 0.4080 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5409 0.9239 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2048 -0.7031 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3280 1.5419 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9834 -0.1611 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3499 -0.2673 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 -1.0269 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5445 0.5995 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4431 1.8511 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3925 2.8933 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2260 1.4045 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 1.6968 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5568 0.2931 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8789 0.2144 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4828 0.3904 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9632 -1.8671 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2385 -1.8640 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2210 -1.7393 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5152 -1.8177 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4527 -3.9198 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0442 -4.0161 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3055 -3.4185 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9068 -4.9978 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3441 -4.7464 -1.3112 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 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 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 2 0 48 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 25 97 1 0 26 98 1 1 27 99 1 0 27100 1 0 31101 1 0 32102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 54135 1 0 54136 1 0 55137 1 0 55138 1 0 56139 1 0 56140 1 0 56141 1 0 M END