HMDB0115239 RDKit 3D PA(22:0/13:0) 122121 0 0 0 0 0 0 0 0999 V2000 14.8023 0.9206 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7220 1.0560 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3864 1.2259 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4077 0.1283 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0002 -0.2587 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 -1.3634 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4233 -1.8783 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7713 -0.8591 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 -0.1928 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 -1.1991 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -0.8405 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 0.0299 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 1.4198 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 2.2153 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 2.5750 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 1.6304 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 2.4261 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 3.4111 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 4.1386 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 3.6155 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 2.4114 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 1.1112 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 1.0495 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -0.0373 1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.3545 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -1.9123 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0019 -1.2873 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -2.0710 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -1.3261 -3.2352 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6048 -1.3130 -3.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 0.2870 -3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -2.1392 -4.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -1.8480 1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -2.9505 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -4.0791 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -2.7625 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 -4.0687 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -4.0298 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3227 -2.9135 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3922 -3.1266 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1320 -2.1260 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6405 -0.7493 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5067 0.1114 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7873 0.2944 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8473 0.9128 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4754 2.2681 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6231 2.8326 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8739 1.2721 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0508 -0.0990 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6610 1.5644 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 0.1329 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4339 1.8789 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8993 2.1452 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4745 1.4767 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5151 0.3254 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8968 -0.7863 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6600 0.5389 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8882 -0.7535 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4903 -2.2288 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1429 -1.1053 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7923 -2.7657 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2765 -2.3265 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4866 -0.0454 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 -1.3027 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 0.1508 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 0.6640 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -1.8752 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 -1.9587 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 -1.8391 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 -0.5192 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -0.5462 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 0.0703 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 1.9360 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 1.4078 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 3.2196 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 1.7788 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 3.2453 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 3.3620 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.8872 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 1.0630 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.9756 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 1.7253 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 2.9187 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 4.2147 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 5.0944 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 4.6891 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 4.4772 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 3.5864 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 2.4263 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 2.3691 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.6152 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -1.9656 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -3.0077 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -0.2993 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -1.2454 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 0.3483 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 -1.6544 -4.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 -2.4503 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -1.9395 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1121 -4.3923 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 -4.8146 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0744 -4.9675 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5415 -3.7820 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8138 -1.9967 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3897 -2.9223 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -3.1313 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8243 -4.1515 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2184 -2.1273 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2566 -2.5698 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6410 -0.7257 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3200 -0.1858 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6712 -0.0547 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2189 1.1514 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1510 -0.6944 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6166 0.9299 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0552 0.2722 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8183 0.9972 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3049 2.9199 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5953 2.2877 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2287 3.7306 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4802 3.1346 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8954 2.0923 -1.8400 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 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 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 6 27 94 1 0 27 95 1 0 31 96 1 0 32 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 47122 1 0 M END