HMDB0061471 RDKit 3D PE(DiMe(11,3)/DiMe(11,3)) 135136 0 0 0 0 0 0 0 0999 V2000 -15.7557 2.6064 -1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0292 1.3294 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9107 0.3274 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6204 0.9229 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6302 1.4261 -1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6878 1.8411 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4225 2.4647 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2590 1.4821 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4410 0.2952 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2889 -0.6624 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1615 -1.1489 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 -2.1529 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 -1.8570 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -0.7330 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 -0.7672 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.4157 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.4043 2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.1774 3.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 0.9246 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 0.9415 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -0.3059 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5683 -1.5849 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -2.0913 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -3.5482 1.9201 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9919 -4.3646 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -3.3367 3.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -4.3798 1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -5.2465 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -5.9757 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -6.9081 -0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.0680 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.0825 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -0.2863 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 0.1577 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 1.0456 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 1.5162 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 0.6089 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 -0.3313 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -1.1892 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 -0.3508 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8025 -1.2906 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0628 -0.5282 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 0.2377 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8336 0.9334 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 0.5638 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9554 1.3478 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4588 1.2395 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9036 2.2712 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2769 1.9937 -2.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2775 2.3399 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8747 3.4936 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9382 2.0734 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8073 2.8706 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0861 1.5925 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3466 1.8908 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3257 1.0033 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1662 0.5460 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0909 3.3094 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3475 2.4543 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7252 3.1688 -1.9265 H 0 0 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0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 2.2330 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -0.0194 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7683 1.2648 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 0.3145 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.9332 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 -1.7978 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -1.8276 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 0.2362 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5411 0.3422 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -1.8462 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 -1.9937 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8270 0.1676 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8247 -1.2276 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 0.9453 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8564 -0.5114 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7527 0.2414 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8515 1.5110 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5473 3.2592 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0087 2.3372 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5396 1.1767 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7315 2.8933 -2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0322 1.7380 -3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0665 4.3623 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1906 3.7949 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8304 3.1462 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9507 2.7555 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 2.4664 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1177 3.9151 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1053 2.0623 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6822 1.0564 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7355 2.8273 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5062 -0.0615 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9656 -0.1349 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4949 1.4185 2.3200 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 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 21 31 1 0 31 32 1 0 32 33 2 0 32 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 46 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 6 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 4 2 0 52 44 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 6 22 88 1 0 22 89 1 0 26 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 51124 1 0 51125 1 0 51126 1 0 53127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 M END