HMDB0116392 RDKit 3D DG(11M3/13M5/0:0) 128129 0 0 0 0 0 0 0 0999 V2000 -19.0001 -0.2738 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6582 0.3598 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5396 -0.6775 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5446 -1.2245 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5223 -2.2711 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1415 -1.7297 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9666 -2.4489 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9174 -1.5736 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4690 -1.9211 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4880 -0.3786 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7965 0.8983 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1585 1.5920 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5557 2.8857 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5071 3.0073 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1626 2.4287 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0170 0.9746 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5344 0.5641 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 0.9394 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 0.5679 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -0.8752 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.0768 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -0.3507 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -0.4947 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -1.5518 1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 0.5193 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 0.6200 0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3145 0.8248 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 0.9283 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 1.7024 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 1.9088 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 1.0746 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -0.0984 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 1.5841 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 0.9652 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -0.4837 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9406 -1.1237 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 -0.3974 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0277 -1.0662 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4590 -2.4258 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2750 -2.6352 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5752 -1.9529 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5967 -0.4757 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0083 0.0139 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0728 -0.6976 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1496 0.0476 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5405 -0.4290 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8675 -0.6296 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2919 -1.1130 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7120 1.3790 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3509 1.3511 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3897 2.4723 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7909 -0.5350 0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0351 -1.2263 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1000 -0.4177 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.8106 0.3944 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5108 1.1830 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7400 0.7515 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6214 -0.1584 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7162 -1.4659 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5558 -1.7113 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4757 -0.3927 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6996 -3.1403 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6181 -2.5611 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8547 -3.4635 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1470 -1.9000 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9154 -1.1688 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2937 -2.9551 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0734 0.6601 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5498 1.5917 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0463 1.8477 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5935 0.8716 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2176 3.3782 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4178 3.5495 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 4.1509 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9207 2.7123 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6028 2.8981 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5410 2.8333 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3940 0.4278 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4687 0.5492 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -0.5636 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 0.9521 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 2.0462 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 0.5152 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 1.1758 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 0.9909 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -1.4979 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -1.2671 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -0.6795 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -2.1723 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -0.6497 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.7386 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -0.3452 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 1.6471 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 -0.1173 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 1.0714 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 1.3600 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 2.6431 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 2.6723 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 1.3147 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 1.0705 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 1.5389 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6537 -0.6853 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 -1.0513 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.1816 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -1.0868 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 0.6748 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7622 -0.2981 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1944 -1.2739 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 -0.4554 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 -3.0884 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0524 -2.8270 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 -3.7684 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 -2.4606 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0991 -2.3533 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2206 -2.2732 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0804 -0.2059 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0598 0.0933 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6382 -1.4190 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2566 0.2962 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8012 0.3754 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1337 -1.3300 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7493 -0.6708 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8408 -0.7442 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2655 -2.2219 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3508 2.2521 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3919 2.1396 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1989 2.8094 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7689 3.3739 0.3443 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 8 10 2 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 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 45 49 2 0 49 50 1 0 50 51 1 0 10 52 1 0 52 6 1 0 50 43 2 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 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 7 64 1 0 9 65 1 0 9 66 1 0 9 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 26 92 1 1 27 93 1 0 27 94 1 0 28 95 1 0 29 96 1 0 29 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 41114 1 0 41115 1 0 42116 1 0 42117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 48124 1 0 49125 1 0 51126 1 0 51127 1 0 51128 1 0 M END