HMDB0093402 RDKit 3D DG(14:0/0:0/21:0) 117116 0 0 0 0 0 0 0 0999 V2000 -14.9462 -2.6349 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5115 -2.8649 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6995 -1.5820 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2509 -0.5139 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5034 0.7715 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0591 0.5825 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3360 1.8913 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3664 2.4596 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6347 3.7414 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2250 3.8286 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 2.9968 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3509 1.5390 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 0.8228 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 1.2020 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 0.4476 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -1.0493 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.4781 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 -1.1437 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -1.5529 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.2217 -2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.8827 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -2.6959 -1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -1.5736 -2.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -2.0810 -2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -1.7277 -1.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1610 -2.0272 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -0.3525 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -0.2521 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -0.3942 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -0.6512 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -0.2490 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 0.1057 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 0.2730 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -0.9552 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 -0.9841 2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1326 -0.6199 2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2759 0.7935 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 1.3658 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0448 1.0119 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5581 -0.3650 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1257 -0.5619 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2630 0.4046 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3956 0.2146 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2465 -3.4536 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5881 -2.6480 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0501 -1.6801 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0476 -3.6710 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4344 -3.1370 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7760 -1.3098 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6298 -1.7962 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1587 -0.8532 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3146 -0.3101 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9777 1.5453 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5899 1.1067 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9451 0.2405 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5429 -0.1449 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2983 1.7631 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8193 2.6395 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4899 2.7857 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2414 1.7406 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2428 4.5630 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7136 4.0060 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0851 3.7273 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8935 4.9197 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 3.2906 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 3.2814 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2683 1.0423 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1751 1.2265 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -0.2437 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3223 1.1106 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 1.1328 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 2.2803 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 0.7438 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 0.6743 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -1.5132 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -1.4388 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 -2.5656 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -1.0124 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -0.0395 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 -1.6592 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -2.6359 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -0.9953 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -0.1089 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -1.3635 -4.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -1.8326 -3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -3.2152 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -2.4263 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -1.3334 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -0.1241 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 0.3956 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.5741 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -1.1443 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9218 -0.5975 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 1.0964 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8206 0.4059 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 1.1224 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -1.4101 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6675 -1.7471 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9314 -2.0238 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 -0.3487 3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9309 -0.9575 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1864 -1.3042 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2854 1.2901 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 1.2989 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3455 1.3344 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3023 2.5059 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9674 1.6840 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4192 1.3444 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4991 -0.4292 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9645 -1.2074 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5536 -1.5797 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 -0.3831 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9592 1.4577 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6736 0.1252 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5223 -0.8242 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3476 0.5047 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2999 0.9282 0.1514 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 1 0 16 17 1 0 17 18 1 0 18 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 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 41 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 24 85 1 0 24 86 1 0 25 87 1 1 26 88 1 0 27 89 1 0 27 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END