HMDB0093609 RDKit 3D DG(i-16:0/0:0/i-12:0) 96 95 0 0 0 0 0 0 0 0999 V2000 -12.5955 0.6229 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2920 -0.8341 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5274 -1.6989 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2970 -1.2774 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0402 -0.4088 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 -0.7847 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7421 0.0565 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9824 1.5037 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8388 2.4202 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 2.5460 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 1.4140 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 0.8563 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -0.3140 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.0277 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 1.0005 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 0.4334 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.7091 0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -0.3641 -0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -0.8934 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 0.2008 1.0675 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5770 -0.3295 2.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.8894 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -0.1583 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 -0.0325 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 1.1020 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -1.1723 -1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -1.2226 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 0.0445 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 0.0162 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3263 -0.1649 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 -0.1421 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5832 -1.1623 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3255 -1.3683 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0422 -0.1346 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0329 0.2705 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7481 -0.4397 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5753 0.8441 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6156 0.8997 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8289 1.2813 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8981 -0.9725 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1828 -2.7605 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1809 -1.4663 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0420 -1.5786 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9969 -2.3272 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7030 -1.1557 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3249 0.6551 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7125 -0.5753 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 -0.6234 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 -1.8727 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -0.2227 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 -0.3558 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4746 1.6364 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 1.8597 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1867 3.4646 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 2.1480 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 2.9399 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 3.3743 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 0.5986 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.8598 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 0.5113 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.6611 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -1.1670 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.7143 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -0.9936 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.2262 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 1.2107 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 1.9534 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -1.5657 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -1.5343 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 0.9316 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -0.3875 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 1.3403 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 1.6760 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -2.1441 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -1.0632 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -1.2988 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 -2.1247 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 0.1302 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 0.9496 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1731 -0.7701 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0221 1.0316 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 -1.1015 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 0.6462 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -0.1264 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 0.9114 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3703 -0.9426 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2160 -2.1946 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8771 -1.9264 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1909 -2.1072 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3659 0.7240 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5287 0.8367 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8737 0.8211 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4680 -0.6891 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6307 -1.5118 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3358 0.1987 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8276 -0.2040 -1.3404 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 19 68 1 0 19 69 1 0 20 70 1 1 21 71 1 0 22 72 1 0 22 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END