HMDB0095416 RDKit 3D TG(i-12:0/i-15:0/i-16:0) 140139 0 0 0 0 0 0 0 0999 V2000 -2.7641 -1.3396 -4.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -1.4083 -3.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -2.2115 -3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -2.2009 -2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -1.5602 -2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.3376 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 -2.4400 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -3.2264 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1018 -3.4329 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 -4.0632 2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -3.3153 2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -4.1731 3.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -5.3623 2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -5.1031 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -4.5293 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -3.2494 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.2146 1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -3.1315 3.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -2.1094 4.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.9822 3.7191 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2242 -1.4764 3.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -2.2598 2.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -1.7546 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -0.5175 1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -2.5180 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -2.9897 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -1.9486 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -0.8881 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 -1.2981 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 0.0349 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 -0.1878 -4.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 1.0686 -5.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 2.0046 -5.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 3.1644 -6.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 2.7324 -4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -0.1226 4.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.2406 4.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 1.5920 3.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 2.1160 5.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.6093 6.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 3.6175 5.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 3.5316 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 4.6731 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 4.7358 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 3.4884 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 3.6477 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 4.0846 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 4.2210 -2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 3.0218 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 1.9099 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.2421 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 2.3069 -3.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -2.2560 -4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -0.3996 -4.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -1.4652 -5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -0.4041 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -2.3660 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -3.1722 -3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -1.6598 -3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -2.2167 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -3.2227 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -0.5151 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.3493 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 -3.3481 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -1.7392 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -3.0291 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 -1.4163 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 -4.2616 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2672 -2.8403 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 -2.3889 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 -3.8952 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 -5.1070 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 -4.2146 3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -2.3790 3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -2.9898 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -3.5649 3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -4.6098 4.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -6.0013 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -5.9895 3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -4.5568 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -6.1163 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -4.2986 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -5.2593 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.5770 4.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -2.5588 5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 -0.4723 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -0.5413 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -1.9184 4.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.4356 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.9632 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 -3.7033 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -3.6033 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -1.4583 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -2.4846 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9619 -0.2164 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -0.1735 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -1.7191 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4729 -1.9929 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 0.4951 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 0.7119 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -0.7796 -5.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 -0.7809 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 0.8263 -6.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 1.7023 -5.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 1.6026 -5.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 2.8061 -7.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 3.4570 -6.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 3.9953 -6.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 2.3630 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 2.7013 -3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 3.8301 -4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 1.5268 6.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 2.9380 5.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 1.7005 6.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 3.0204 7.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 3.7231 5.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 4.6540 5.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 3.7231 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 2.6011 3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 4.4962 4.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 5.6226 3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 5.0908 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 5.5448 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 3.1741 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 2.6018 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 2.7477 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 4.4968 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 3.4795 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 5.1581 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 5.0613 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 4.6697 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 3.3631 -4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 2.5810 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 1.1287 -3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 1.5470 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.1171 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 1.2901 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 2.5197 -4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 3.1416 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 1.4099 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 20 36 1 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 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 19 84 1 0 19 85 1 0 20 86 1 6 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END