HMDB0031447 RDKit 3D N-Heptane 23 22 0 0 0 0 0 0 0 0999 V2000 3.7165 0.3683 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.0588 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.2157 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -0.1091 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.0297 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -0.3256 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -0.2332 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 0.0080 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -0.2410 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 1.4420 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 0.6978 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.9994 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -0.4169 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.2943 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 0.5681 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -1.1435 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 1.0631 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -0.6995 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 0.3359 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 -1.3585 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 0.5836 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 -1.1772 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 0.0385 0.7561 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 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 7 23 1 0 M END