HMDB0092922 RDKit 3D DG(8:0/0:0/a-15:0) 81 80 0 0 0 0 0 0 0 0999 V2000 11.9446 2.0729 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 2.0311 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7110 1.4235 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1681 0.0050 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -0.6439 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 -0.6911 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6276 -1.4695 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -1.4580 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -2.0572 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -0.8114 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -0.7074 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.0785 -0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7396 -0.5328 -1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 0.6292 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -0.2982 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.2933 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.4717 1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -2.1822 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -1.7142 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.3102 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.4173 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 0.0583 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -1.2815 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -1.5188 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3912 -0.8126 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 0.6176 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 1.4837 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0063 1.3126 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1529 -0.0181 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3370 1.7072 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8456 1.0171 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4886 1.4590 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 3.1336 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1943 1.7498 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 1.3878 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 3.0314 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 2.0370 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6450 1.4563 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9817 -0.5924 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 -0.0232 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -1.6952 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 -0.1575 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -1.1312 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 0.3350 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 -2.5018 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 -0.9843 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -0.3184 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -1.7788 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 1.0271 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.0541 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 1.1095 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 1.4553 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -3.2227 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.0412 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.4705 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -1.7600 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -0.2369 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 0.2289 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.5263 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 0.5190 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 0.8524 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.2911 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 -1.9702 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.7074 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 -1.5601 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 -2.6351 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4216 -1.3198 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.1604 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 1.1231 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5382 0.7454 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 2.5390 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8835 1.6761 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8266 2.0420 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8586 0.1926 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 -0.3505 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6889 -0.7724 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0701 1.5082 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4400 2.8112 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9842 0.9934 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7176 1.5633 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5829 -0.0399 1.1894 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 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 11 47 1 0 11 48 1 0 12 49 1 6 13 50 1 0 14 51 1 0 14 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 27 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 M END