HMDB0116421 RDKit 3D DG(13M5/9M5/0:0) 128129 0 0 0 0 0 0 0 0999 V2000 17.5078 -0.4227 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8342 0.4996 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3483 0.4088 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8397 -1.0098 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3575 -1.1264 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6142 -0.3331 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1329 0.2531 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0950 0.8941 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2072 1.6596 -2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9771 0.6612 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6020 1.1540 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9998 0.2935 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5769 0.8195 -2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 -0.0375 -3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -1.4563 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -2.2577 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -2.2149 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -1.2743 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 0.1704 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 0.8247 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 0.4061 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 1.1141 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 0.7421 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 1.3129 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -0.2771 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 -0.7575 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.3135 1.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4515 0.9354 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 0.0231 3.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -0.2410 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 0.2442 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.2038 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 -0.4867 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 0.1572 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 1.5357 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 1.8362 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6821 1.3345 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0857 -0.0575 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8447 -0.8449 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5079 -0.3242 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9681 -0.2630 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6968 0.7846 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9805 0.4140 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0411 1.4277 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3982 0.8667 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4647 0.0810 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8667 -0.4823 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1238 -1.3695 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0679 -0.9321 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7617 -1.4004 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2911 -2.7955 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.0560 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9007 -0.3801 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5650 -0.1396 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4793 -1.4503 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1351 0.2803 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1306 1.5427 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8288 1.1687 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1986 0.6909 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3609 -1.7304 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0311 -1.2342 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0874 -2.2014 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1202 -0.7058 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1634 0.2483 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8875 1.0767 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6601 2.6349 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2731 1.9492 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 2.2357 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9726 1.0109 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5563 0.3481 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.7164 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 1.0611 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 1.8343 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 0.1510 -4.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 0.4388 -3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.9225 -4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 -1.8743 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 -3.3756 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 -2.4569 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 -2.0774 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -3.2552 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -1.5711 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -1.5503 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 0.4496 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 0.6581 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.5750 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.9194 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -0.6840 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 0.6766 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 2.2149 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 0.6948 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -1.5558 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -1.2264 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.1412 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.4581 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 1.7157 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -0.6814 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -1.4629 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 -0.7989 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 -0.5670 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 0.2279 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 2.1462 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 1.9947 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4045 2.9784 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8417 1.6133 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3124 1.9080 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1105 1.7681 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2287 -0.0697 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7789 -0.7122 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7919 -0.9962 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2560 -1.8967 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2207 -1.0244 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1230 0.6661 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9623 2.1545 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8214 2.0473 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1170 1.7289 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6540 0.2167 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3251 0.8406 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6807 -0.6799 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5624 0.3799 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9654 -1.0091 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4317 -0.7599 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9700 -2.0528 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2358 -1.9757 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9362 -1.5713 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0319 -3.4018 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3129 -2.8185 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1150 -3.3327 0.7523 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 28 29 1 0 27 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 43 49 2 0 49 50 1 0 50 51 1 0 10 52 1 0 52 6 1 0 50 41 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 0 26 93 1 0 27 94 1 6 28 95 1 0 28 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 44114 1 0 44115 1 0 45116 1 0 45117 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