HMDB0094478 RDKit 3D DG(i-22:0/0:0/i-18:0) 132131 0 0 0 0 0 0 0 0999 V2000 -16.3206 -0.5144 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2663 -1.3847 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3911 -1.9092 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4886 -0.9936 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6051 0.1438 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0122 1.5364 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5981 2.1269 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9724 2.1771 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7538 2.9671 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5198 2.5194 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0544 1.1939 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8314 0.6713 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6722 1.6499 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2481 1.9311 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6934 0.9250 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 0.3773 2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 -0.3323 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 -0.8943 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 0.2142 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -0.1233 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -1.0994 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -1.1680 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.1333 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -2.3014 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -2.4641 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.6527 -1.6483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3303 -0.3237 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -2.0602 -2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -1.6418 -2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.4061 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5865 -2.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 -0.1514 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6057 -1.2007 -2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -2.5879 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 -3.5634 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 -3.1929 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 -3.1872 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -2.8327 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8030 -1.4599 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2269 -1.0130 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5516 -1.0056 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9916 -0.5560 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1636 0.8332 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6017 1.3075 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7236 2.6944 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1361 3.2093 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4654 3.2442 1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2379 4.5801 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0106 0.1253 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1569 -1.1773 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8503 0.0278 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8348 -2.3522 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0695 -1.9421 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5661 -1.2306 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0863 -2.9348 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2652 -0.8764 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9046 -1.9333 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 -0.0852 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0571 0.0210 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2368 2.2376 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8453 1.6726 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6073 3.3217 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7192 2.0263 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8000 1.1117 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7593 2.5630 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5336 3.0293 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9860 4.0637 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 3.3139 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5605 2.4479 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7747 1.3343 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8457 0.4627 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0400 0.5616 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 -0.3182 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0865 2.6432 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9524 1.3795 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5091 2.8203 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1282 2.4952 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 1.3334 3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4643 0.0723 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 1.2504 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.2645 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3113 0.3483 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 -1.2000 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -1.3506 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.7052 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 1.0325 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.7300 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 0.8487 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 -0.4071 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -0.7411 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -2.1216 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -3.5488 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -2.2748 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -1.9611 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 0.1494 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -1.5768 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -3.1609 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 0.8655 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -0.1408 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -1.1849 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6786 -0.8993 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -3.0294 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -2.6147 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -4.5549 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -3.6408 -3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1037 -2.2368 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4804 -3.9647 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8304 -4.1882 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 -2.3917 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6137 -2.9504 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2063 -3.5710 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0604 -0.7247 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -1.4730 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9060 -1.6374 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2722 0.0491 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9225 -0.2945 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4492 -2.0658 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6527 -1.2983 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1499 -0.5360 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 0.8996 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4579 1.5076 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3134 0.6397 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8872 1.2950 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5105 2.6528 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9750 3.3602 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8446 2.5212 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1493 4.1133 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5586 3.3953 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9925 2.2987 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3033 5.3246 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3066 4.8022 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0993 4.6762 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 25 92 1 0 25 93 1 0 26 94 1 6 27 95 1 0 28 96 1 0 28 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END