HMDB0065248 RDKit 3D TG(i-21:0/10:0/17:0) 155154 0 0 0 0 0 0 0 0999 V2000 8.0094 -0.2555 4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 0.0251 3.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 1.3689 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 1.4034 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 2.6700 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 3.8924 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 5.1493 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 5.0596 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 6.3522 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 6.2615 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 7.3777 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 7.9044 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 7.0051 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 6.0110 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 5.1532 -3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 4.2684 -3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 4.7602 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 5.8509 -3.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 3.9573 -2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 4.2532 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 3.0305 -1.6733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6647 1.8198 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 0.6344 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -0.5721 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -0.6187 -3.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -1.8512 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -3.0156 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -2.8558 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -2.6293 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -2.4686 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -3.7035 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -3.3247 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -4.2459 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -4.9432 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 -5.9770 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -6.5922 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -7.6648 -3.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -7.5202 -4.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -7.1893 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -7.1789 -4.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -6.8281 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -7.7832 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -7.3094 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -7.2710 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -8.2217 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 3.0582 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 2.6645 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 2.2636 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 2.6356 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 1.7837 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6052 1.7435 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 0.7724 3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 0.7121 4.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7782 -0.2909 5.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7186 0.0291 6.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8989 1.3530 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 1.5047 8.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -0.5863 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0093 0.6618 5.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5574 -1.0340 5.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4574 -0.7659 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7828 0.0001 3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5695 2.1389 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 1.5303 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 1.1251 3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 0.5768 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 2.5233 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.8161 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 4.0298 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 3.8373 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1919 5.9864 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 5.3841 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 5.0455 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 4.2053 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 6.4124 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 7.2303 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 5.2764 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 6.2498 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 7.0808 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 8.2559 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 8.7390 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 8.4819 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 6.4108 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 7.5785 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 5.3619 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 6.5558 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 5.8363 -4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 4.5589 -3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 3.5674 -4.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 3.4934 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 5.1636 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 4.3861 -3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 2.8366 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 1.8656 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 1.9716 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -1.7279 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -2.1007 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -3.9029 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 -3.1727 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -2.0651 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -3.8180 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.5006 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.7591 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -1.6791 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -2.2562 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -3.8053 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -4.5774 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -2.3749 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -2.8826 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -3.6467 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -5.0100 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 -4.2289 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -5.5208 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 -6.8096 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -5.5094 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -6.9964 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -5.7736 -3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -8.0812 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -8.6042 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -8.5002 -4.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -6.8188 -5.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -6.1922 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -7.9538 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -6.3885 -5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -8.1503 -5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -6.7862 -4.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -5.8023 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -8.7956 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -7.9707 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -6.2584 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -6.2404 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -7.9708 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -7.5002 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -9.1732 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -8.3709 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 -7.7696 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 3.6639 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 2.2703 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 2.0921 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 0.7335 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4236 1.4068 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 2.7274 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 -0.2371 3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 0.9832 4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1410 1.6724 4.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6473 0.3716 3.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7568 -0.3310 5.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 -1.3290 5.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7005 0.0637 5.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6601 -0.7505 7.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 2.2259 6.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8259 1.3768 7.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 2.3082 7.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 1.7634 9.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 0.5695 8.2064 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 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 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 43 45 1 0 21 46 1 0 46 47 1 0 47 48 2 0 47 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 56 57 1 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 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 20 91 1 0 20 92 1 0 21 93 1 1 22 94 1 0 22 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 44131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 45136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END