HMDB0093733 RDKit 3D DG(i-17:0/0:0/13:0) 102101 0 0 0 0 0 0 0 0999 V2000 14.3311 -1.0159 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -1.7880 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4090 -0.9021 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 0.3192 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1306 1.2973 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0321 1.9615 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 1.1331 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 2.0882 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6710 1.3614 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 0.6896 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -0.0420 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 0.8184 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.0146 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 0.4948 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -1.3349 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -2.3032 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -2.0179 -0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7344 -0.8365 -1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -1.9481 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -1.7652 1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -0.7307 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 0.2769 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -0.7748 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -1.0764 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -1.1185 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.1171 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 1.4145 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 1.7198 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 1.2074 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -0.2078 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4557 -0.8474 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6516 -0.0840 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9550 -0.6532 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0631 0.1913 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4382 -0.2438 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4370 0.6760 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8583 0.3296 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2299 0.7327 -2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -0.1127 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5178 -1.6202 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2824 -0.6220 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0919 -2.6593 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1875 -2.0907 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9229 -0.6007 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7871 -1.5297 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7801 0.0033 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6161 0.8792 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6721 0.8275 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7832 2.1242 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6698 2.8175 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4538 2.5584 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4069 0.7032 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1192 0.3879 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 2.8902 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4323 2.5184 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 0.5864 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 2.0919 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 1.4391 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 -0.0842 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -0.8848 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -0.5128 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 1.5859 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 1.3926 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.2778 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -2.3943 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -2.8514 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -0.9540 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -2.9610 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -1.1670 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -1.5005 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.2546 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -2.1105 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.4098 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 -1.6997 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -1.8608 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 -0.1401 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 0.2367 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 1.7936 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 2.2047 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 2.8877 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 1.6641 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 1.8660 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 1.5193 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -0.8041 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 -0.1941 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 -0.9095 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5143 -1.8827 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5334 0.9711 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6220 -0.1104 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0507 -1.7085 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0134 -0.5127 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9515 1.2555 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0170 0.0590 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5460 -0.1732 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6762 -1.2903 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2460 1.7055 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5118 0.7878 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1370 0.8558 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0303 -0.7347 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2032 0.9815 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7785 -0.1803 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5192 1.5722 -2.4514 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 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 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 16 64 1 0 16 65 1 0 17 66 1 1 18 67 1 0 19 68 1 0 19 69 1 0 23 70 1 0 23 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END