HMDB0284726 RDKit 3D PE(DiMe(11,3)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) 135135 0 0 0 0 0 0 0 0999 V2000 17.5515 5.0363 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0388 3.6248 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7737 3.4198 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6109 3.1191 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4022 2.9570 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3077 3.8801 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 3.4942 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9130 2.0051 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6232 1.6068 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5989 0.9797 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 0.4777 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 0.5527 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 1.2087 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 1.9719 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 1.4802 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 1.0146 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.9177 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 0.4336 2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -0.0379 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.8818 1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.4226 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -1.8462 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -1.1007 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.2412 -0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -1.4027 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -0.7651 -1.0657 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1090 0.0044 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -0.9566 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -0.5713 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 0.6554 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 -1.5990 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -2.9453 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -3.2133 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 -3.0188 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0757 -1.6451 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 -1.6487 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3588 -2.5445 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4929 -2.3584 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1572 -1.3348 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9794 0.0832 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1058 1.0102 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3167 1.4358 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1923 2.2609 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3032 2.9437 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3319 4.3918 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4743 5.0870 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8658 2.4262 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2663 3.2725 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 1.6139 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7006 1.5483 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -1.8278 -1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -2.6214 -2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -3.8019 -3.4996 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1726 -3.4486 -4.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -3.8412 -3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -5.2805 -3.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -6.1810 -2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -7.5019 -2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -7.3691 -1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4029 5.2282 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8409 4.9839 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7838 5.7950 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9882 2.9942 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3423 3.2349 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6108 3.5198 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5400 2.9844 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6879 3.4422 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1373 1.9632 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4900 4.9693 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3981 4.2147 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7571 1.4011 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1126 1.8459 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 1.8887 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 0.7917 3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 0.7611 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3998 -0.6861 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0163 -0.0412 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 1.1927 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 3.0563 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 2.1096 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 1.5156 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 0.6982 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 1.2640 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.3914 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.1235 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 1.7967 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -1.4649 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -2.1793 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -1.7693 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.9328 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -0.0253 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 0.5947 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 0.6953 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -1.2245 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 -1.6786 2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -3.2574 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 -3.6476 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -4.3006 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 -2.6468 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -3.7176 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7097 -3.4572 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 -1.0023 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0231 -1.2690 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -0.6451 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5489 -2.0817 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1291 -3.6508 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4307 -2.4915 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9427 -3.3884 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4061 -2.4236 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3480 -1.5107 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2348 -1.7693 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9510 0.3187 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6765 0.4568 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1845 2.9337 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2623 2.4974 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3952 4.9247 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5283 4.4329 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1054 5.3400 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3119 4.3610 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8062 5.9714 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2712 2.8797 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0759 4.2710 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9541 3.3044 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3251 2.6155 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3372 0.9482 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 1.1896 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -2.5135 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 -1.4040 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -4.2619 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -5.7474 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -6.2971 -3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -8.0233 -3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -8.1670 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -6.9540 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -8.2937 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 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 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 43 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 49 41 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 16 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 6 27 92 1 0 27 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 46120 1 0 48121 1 0 48122 1 0 48123 1 0 50124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 55129 1 0 57130 1 0 57131 1 0 58132 1 0 58133 1 0 59134 1 0 59135 1 0 M END