HMDB0295504 RDKit 3D DG(18:2(9Z,11E)+=O(13)/16:0/0:0) 109108 0 0 0 0 0 0 0 0999 V2000 -16.2259 0.6510 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9248 0.6979 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0782 -0.1228 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8617 -0.1362 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7003 -0.7179 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4452 -0.7696 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9713 0.5589 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6299 1.5374 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5538 1.0284 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3247 0.7375 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 0.2219 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 1.1900 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 0.6440 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 0.3099 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -0.2430 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -0.5721 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.3302 0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -1.1113 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.3954 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3354 -2.8359 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -3.5624 0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -0.5174 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -0.5903 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -1.4893 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 -2.5641 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -1.3187 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 0.0294 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 1.1911 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 1.5557 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 0.9162 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -0.4409 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -0.6439 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 -2.0072 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3956 -2.2454 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 -1.2644 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5868 -1.5724 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 -0.5210 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2030 0.6873 -1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8743 -0.9931 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8341 0.0865 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1173 0.9496 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7074 0.1785 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9566 1.1767 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3759 -0.4003 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1581 1.2802 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0833 0.9645 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1520 0.3122 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7141 1.7527 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3031 -1.1919 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9286 0.2688 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6480 0.9326 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0020 -0.6665 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9034 -1.7477 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5543 -0.0895 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7056 -1.3682 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6430 -1.3312 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0829 0.4144 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7518 1.0632 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1972 2.4356 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5173 1.9299 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 1.7225 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8689 0.0472 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5754 -0.1281 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9661 1.5632 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -0.7193 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 -0.0550 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 2.1734 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 1.3929 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 -0.2352 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 1.4351 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 1.2477 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -0.4469 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -1.1971 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.5008 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -1.0778 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 -3.0068 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -3.3308 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -3.0744 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 0.5865 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.6542 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -1.7525 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -2.0761 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 0.0654 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 0.0739 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 1.3137 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 2.1140 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 1.7170 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 2.6903 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7561 1.5988 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 1.0052 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -1.2554 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 -0.5697 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 0.1571 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.4998 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 -2.8632 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 -3.3002 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1336 -0.2175 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8567 -2.6085 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7515 -1.7303 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2958 -1.6255 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 -0.4132 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4431 0.7403 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8561 1.7394 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 1.4608 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0047 -0.5858 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6304 -0.3381 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7598 0.7779 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0646 1.3196 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3642 2.1216 0.6763 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 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 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 19 75 1 1 20 76 1 0 20 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 34 96 1 0 35 97 1 0 36 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 43109 1 0 M END