HMDB0093284 RDKit 3D DG(i-13:0/0:0/a-21:0) 114113 0 0 0 0 0 0 0 0999 V2000 11.5551 2.9380 3.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2018 2.1464 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4858 1.7886 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2380 3.0299 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2500 0.8404 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 1.4522 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0472 0.5530 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4256 -0.7599 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0943 -0.6484 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 0.0746 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 0.1735 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1786 -1.2068 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -1.9935 -2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 -3.3623 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -3.4589 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -2.7224 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -2.8258 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -2.2790 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.8268 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 0.1114 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -0.0314 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -0.8005 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.7044 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.6249 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -0.7720 -1.1248 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8266 -1.0697 -2.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -0.9859 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -0.7293 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 0.3887 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 1.4902 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 0.2518 2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 -0.9343 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2488 -1.0369 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1776 -1.0367 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5625 -1.2070 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5311 -0.1209 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 -0.3963 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8776 0.6334 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1410 0.6516 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2083 1.6658 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8508 3.0641 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4882 1.6022 2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6494 3.2792 3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1559 2.2562 4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1873 3.7834 3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 2.8047 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7074 1.2092 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1602 1.2459 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5824 3.8086 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0055 2.7316 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7958 3.4010 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -0.1039 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2185 0.6094 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8306 2.3567 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3892 1.8153 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3499 1.0846 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9841 0.3969 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2251 -1.2917 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1130 -1.4379 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 -1.6893 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -0.1386 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 1.1145 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 -0.3833 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 0.6856 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 0.6809 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -1.0672 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 -1.7662 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 -2.1208 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -1.4148 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -3.8128 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -3.9788 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -4.5178 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -2.9021 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -1.6841 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 -3.1839 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -3.9149 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -2.3856 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -2.5408 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -2.8149 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -0.5750 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -0.6040 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 1.1468 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -0.0498 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 1.4193 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.7453 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -1.5291 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -0.2605 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -2.1037 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.4619 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 1.1618 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 0.2431 3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -1.8303 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1043 -1.1630 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7267 -2.0214 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9042 -0.1974 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 -1.9056 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7953 -0.0503 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4251 -1.0941 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9208 -2.2192 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6499 -0.1480 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1244 0.8512 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2612 -1.3939 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6744 -0.4920 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5192 1.6111 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7986 0.3635 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2360 0.8949 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4874 -0.3445 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1786 1.4045 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7698 3.2341 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2690 3.3941 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3372 3.7411 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4884 1.5586 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0388 0.6661 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0083 2.5188 3.3028 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 3 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 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 25 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 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 1 26 87 1 0 27 88 1 0 27 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END