HMDB0300270 RDKit 3D DG(i-21:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) 126125 0 0 0 0 0 0 0 0999 V2000 3.0771 -3.0231 9.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -3.6720 8.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -3.1504 8.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -3.7437 7.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -3.5348 5.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -4.0036 5.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -3.2631 4.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -1.8123 4.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -1.5945 2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.7877 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 0.0220 2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -0.1392 2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 -1.0518 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -2.1016 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -2.9509 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 -4.0490 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -4.8105 -1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -4.2948 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -5.5295 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -5.8274 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -4.8030 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -3.7382 -2.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -5.0277 -1.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -4.0836 -2.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6652 -4.6585 -3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -4.9544 -4.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -3.6042 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -2.9887 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -2.4422 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -2.5191 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -1.7773 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -0.4432 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 0.3872 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 1.6579 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 2.5060 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 3.7618 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 4.6712 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 3.9223 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 4.8408 -2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 4.0891 -3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 3.4587 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.7190 -5.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 2.0924 -5.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 1.3234 -7.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 1.8525 -8.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 2.7888 -9.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 4.1630 -9.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 4.7724 -8.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 4.2043 -8.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 5.2941 -6.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -2.0566 9.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -3.6916 10.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.8238 8.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -4.7731 8.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -3.3391 7.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -2.0279 8.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -3.2979 9.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -3.4589 7.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -4.8784 7.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -4.1549 5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -2.4817 5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -5.0771 5.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -3.7441 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -1.3895 4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -1.3074 4.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -2.1464 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -0.7123 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 1.1419 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 0.0650 3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 0.6392 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 -0.9759 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.3306 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -2.7915 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -3.3761 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -4.4411 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -6.3909 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -5.4103 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -6.8171 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -6.0113 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -3.1853 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -3.8444 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 -5.5189 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -4.1303 -4.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -4.4868 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -2.8819 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 -1.6179 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.4354 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.0783 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.6011 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 0.6201 3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -0.1753 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 1.4058 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 2.2811 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.9159 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 2.8191 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 3.4408 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 4.3457 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 5.5287 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 5.0022 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 3.5332 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 3.0966 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 5.7222 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 5.2178 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 3.3276 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 4.8368 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 2.7538 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 4.2541 -4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 3.2843 -5.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 1.8895 -4.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 2.7451 -5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.2975 -5.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.3920 -6.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 0.8030 -7.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.2026 -8.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 0.8944 -8.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 2.7504 -10.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 2.1880 -9.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 4.7731 -9.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 4.5338 -10.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 5.8279 -8.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 4.9169 -7.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 4.1061 -9.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 3.2328 -7.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 5.0237 -6.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 6.4228 -6.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 5.0026 -6.0963 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 2 0 13 14 1 0 14 15 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 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 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 15 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 24 80 1 6 25 81 1 0 25 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 M END