HMDB0284689 RDKit 3D PE(TXB2/DiMe(11,3)) 138139 0 0 0 0 0 0 0 0999 V2000 13.9394 -0.6175 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9610 -0.4873 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5237 -0.4688 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6302 -0.3400 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3833 -0.3245 -3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4249 0.7906 -2.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0596 2.0044 -3.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9325 0.6746 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -0.4292 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 -0.5538 0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9812 -0.4464 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6781 -1.1491 2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 -2.4632 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4467 -0.4871 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 0.8384 2.1374 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1145 1.4414 2.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8952 0.5293 0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4418 0.1061 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -0.2703 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 0.3563 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 1.4811 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 1.2139 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 2.4589 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 2.2989 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 2.7534 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 1.7028 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 1.3930 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 0.3088 1.4159 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7692 0.3943 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.7681 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -0.4759 -2.2497 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6555 1.0240 -2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -1.2919 -2.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -1.0099 -3.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -0.2852 -4.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -0.8491 -4.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -2.2699 -5.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 0.1135 2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.0045 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.8812 2.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 -1.3376 3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -0.3806 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -0.4264 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -1.8118 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2060 -1.9314 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.6190 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 -1.7883 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2744 -0.8427 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8493 0.5738 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0068 1.5183 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9528 1.2199 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8809 1.7999 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8103 1.3719 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0136 1.8190 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5020 0.7559 3.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7162 1.2372 5.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5558 0.4553 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7218 -0.2774 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0187 0.3556 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5522 -0.4993 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2386 0.3332 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 -0.9338 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6698 -1.3870 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4342 0.4840 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5422 -1.2957 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0270 -1.4013 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 0.3743 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3009 0.5328 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2646 -1.2215 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8786 -1.3286 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6358 -0.3289 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5444 0.7009 -3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9344 2.0578 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0128 1.4980 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2521 -1.2417 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 -1.5627 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5395 -1.1115 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -2.8389 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 -1.1359 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 -0.2222 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 1.4803 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1269 1.1585 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 1.4141 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 0.7529 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -0.8826 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -1.1104 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 0.0138 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 2.3036 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 1.9756 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 1.1442 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 0.3018 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 3.3590 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 2.6079 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 2.3264 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0824 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -0.6422 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 1.2880 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 0.3439 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -0.6896 -3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.7870 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -0.4644 -4.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.7840 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -0.3370 -5.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 -2.7420 -5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -2.3700 -5.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -2.3981 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -1.3531 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 0.6723 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2032 -0.5460 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 0.2938 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -0.2010 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 -2.5773 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -2.0467 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0462 -1.1799 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6233 -2.9667 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -2.3400 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 -0.5991 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -1.4992 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4863 -2.8169 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9837 -1.1234 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7861 -1.0588 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 0.7586 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0718 0.8445 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6966 2.5851 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5581 1.3121 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4240 2.7322 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0872 1.9627 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4240 0.5734 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0091 -0.2289 3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6363 1.8513 5.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8251 0.3744 5.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8721 1.8769 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2826 0.3851 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3805 -0.5480 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3199 -1.1728 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6631 -0.3482 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1056 -0.1686 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3441 -1.5879 -1.5666 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 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 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 28 38 1 0 38 39 1 0 39 40 2 0 39 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 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 53 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 17 10 1 0 59 51 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 6 7 73 1 0 8 74 1 0 9 75 1 0 10 76 1 6 12 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 6 16 82 1 0 17 83 1 6 18 84 1 0 18 85 1 0 19 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 6 29 97 1 0 29 98 1 0 33 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 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 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 54126 1 0 54127 1 0 55128 1 0 55129 1 0 56130 1 0 56131 1 0 56132 1 0 58133 1 0 58134 1 0 58135 1 0 60136 1 0 60137 1 0 60138 1 0 M END