HMDB0093340 RDKit 3D DG(i-14:0/0:0/a-13:0) 93 92 0 0 0 0 0 0 0 0999 V2000 10.4273 -0.3359 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2502 -0.5691 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 -0.5551 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 -1.6193 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 0.7437 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0769 1.4924 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 2.7161 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 2.8041 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4772 2.0667 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 0.6078 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 0.4288 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -1.0437 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.2491 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.4395 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.2498 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.6314 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 0.6568 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9294 1.2549 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.3797 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -0.4744 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -0.2170 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.8857 1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -1.2677 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.4737 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -0.2644 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -0.5861 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 -1.6623 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7669 -1.9550 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6575 -0.7343 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7535 -1.1609 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7451 -0.1540 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7839 0.4107 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5340 1.0296 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9281 1.6329 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3484 -0.1001 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6932 0.6282 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 -0.3495 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6436 -1.1075 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6908 -1.6080 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1638 0.0850 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2956 -0.9207 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5751 -1.3514 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8493 -2.5841 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2306 -1.8280 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 1.4554 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8194 0.7178 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4804 1.7795 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 0.8366 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2594 3.4782 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 3.2987 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 2.6610 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 3.9526 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.4902 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3901 2.2643 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9944 0.2648 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 -0.0795 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 0.9322 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 0.8153 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -1.4431 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -1.5998 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.2893 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -1.0184 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.3959 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 1.2490 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 1.3773 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 0.0178 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -0.9984 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -2.2258 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -1.7518 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -2.3626 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 0.5635 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 0.1821 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 0.3829 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 -0.7726 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 -1.3788 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 -2.6168 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4098 -2.7187 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4558 -2.3380 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9677 -0.3389 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0553 0.0280 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2822 -1.5340 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2283 -2.1307 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1617 0.7652 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2451 -0.5066 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6408 -0.3577 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3313 1.1925 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8336 1.8360 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9426 2.6327 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7181 0.9747 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8819 1.7308 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1676 -1.0666 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5521 0.1584 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3070 -0.2365 1.4885 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 3 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 33 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 16 61 1 0 16 62 1 0 17 63 1 6 18 64 1 0 19 65 1 0 19 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END