HMDB0094035 RDKit 3D DG(i-19:0/15:0/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 16.6722 0.3979 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6883 -0.1342 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2815 0.4118 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8289 -0.0029 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5055 0.4800 -3.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2579 0.0763 -2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1041 0.3069 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6850 -0.0699 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 0.7282 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 0.3546 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -1.0784 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -1.3202 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -0.4655 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.8182 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.5264 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -1.3478 1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 0.7400 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 1.0019 3.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1643 2.0416 3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 3.2200 2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.4504 3.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 0.5164 3.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 0.0999 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 0.6327 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -0.9474 2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -1.1755 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 0.0720 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 0.5492 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.4030 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 -0.8868 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4794 0.1832 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5739 -0.5090 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5524 0.4858 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6775 -0.1583 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4313 -1.1526 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5139 -1.9477 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7123 -1.3069 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5363 -0.5386 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7341 0.1038 -2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4806 1.1223 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1121 0.7225 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6533 2.3930 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6973 0.2711 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4974 1.4790 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5944 -0.1588 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9780 0.2610 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6141 -1.2240 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6745 0.2289 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4038 1.5455 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9698 -1.1098 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6162 0.4295 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3708 0.2253 -4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4860 1.6258 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9888 -1.0099 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4262 0.5977 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -0.5209 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 1.2772 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7319 0.1509 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 -1.1676 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7503 1.8030 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6028 0.6993 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 0.9796 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.6275 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -1.7944 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -1.3406 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -2.3941 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 -1.0798 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -0.6460 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.5971 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -0.2629 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.9310 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 0.0805 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 2.2187 4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 1.5680 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 3.0599 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 1.6591 4.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 2.4094 3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -0.7507 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.8832 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.3289 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -2.0830 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 0.8522 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -0.1312 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 0.8897 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 1.4661 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -1.2667 3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 0.1333 3.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -1.4379 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 -1.6369 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0242 0.9086 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0488 0.6794 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1396 -1.1520 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0692 -1.2001 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9498 1.1557 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0025 1.1271 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3764 0.7425 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2400 -0.4665 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6558 -1.9041 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8115 -0.7149 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9256 -2.5949 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1254 -2.7304 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1489 -0.6824 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4482 -2.1434 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2552 -1.3563 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6450 0.0846 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4297 -0.7560 -3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4302 0.5008 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3142 1.4796 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3584 -0.3420 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0899 1.3278 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5321 1.1316 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2248 2.6865 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3719 3.1786 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9320 2.2565 -1.0023 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 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 18 72 1 1 19 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END