HMDB0015075 RDKit 3D Methantheline 51 53 0 0 0 0 0 0 0 0999 V2000 4.0799 -1.3354 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 0.0869 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 0.9255 0.2178 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3216 2.2876 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.9564 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 1.0709 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.5239 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 0.0753 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.2772 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -0.7347 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -0.8398 -1.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -1.1194 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 -1.5856 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -2.6389 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -3.1129 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -2.5008 -2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -1.4570 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -0.9712 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 0.0818 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 0.5865 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 1.6389 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 2.1503 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 1.5704 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 0.5303 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -0.0015 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -1.5393 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -2.0683 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -1.6040 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 0.5512 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 0.1122 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 2.9661 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 2.6093 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 2.2133 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 0.1164 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 1.8841 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 2.1201 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 0.3848 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 0.8524 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.2058 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 1.4321 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.7991 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 0.8905 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -1.9794 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -3.1368 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -3.9378 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -2.8732 -3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -0.9757 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6801 2.0850 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 2.9663 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 1.9539 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 0.0716 2.1134 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 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 12 1 0 18 13 1 0 25 20 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 4 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 12 43 1 0 14 44 1 0 15 45 1 0 16 46 1 0 17 47 1 0 21 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 M CHG 1 3 1 M END