HMDB0094463 RDKit 3D DG(22:0/0:0/17:0) 129128 0 0 0 0 0 0 0 0999 V2000 -16.0255 4.7210 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2556 3.8373 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8902 2.4695 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7091 1.9777 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2338 0.6030 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0439 0.2837 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4182 -1.0470 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2765 -1.2267 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2304 -0.1507 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1599 -0.4820 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0997 0.5928 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0017 0.3967 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 -0.9369 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2143 -1.0462 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -2.2962 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 -2.4046 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -1.2498 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 -1.0890 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -1.8847 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -3.3424 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 -3.9257 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -3.4439 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -2.4721 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -4.1231 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -3.7880 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -2.3684 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4523 -2.2080 1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -2.1453 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.8368 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 0.3092 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.0781 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 1.6897 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 1.9633 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 1.1049 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 1.4406 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2573 2.8279 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6461 3.2626 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 2.7119 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0046 1.2720 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2192 1.1216 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6397 -0.3155 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0618 -0.8806 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2549 -0.0775 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6600 -0.6467 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 -0.0134 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1020 0.0762 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1901 0.8954 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5539 4.4706 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2835 5.7885 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3421 4.5639 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3793 3.7418 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1307 4.2708 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6885 2.5605 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7372 1.7599 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0226 1.8336 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8347 2.6374 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9579 0.6378 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0318 -0.1632 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4371 0.2572 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3268 1.1114 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1566 -1.8481 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1084 -1.1689 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7766 -2.1882 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6214 -1.3200 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8019 -0.0654 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6004 0.8531 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6538 -0.3953 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7577 -1.4760 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5112 1.6012 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6886 0.5303 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2292 1.1706 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4086 0.3917 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 -0.9727 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0176 -1.7752 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -0.1263 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 -1.0407 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -2.4164 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 -3.1659 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -3.3867 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.3682 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.3572 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -0.3328 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 0.0107 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -1.0206 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 -1.5761 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -1.4617 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -3.7419 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -3.7780 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -5.0171 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -3.5283 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -3.8405 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -4.5164 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 -1.6267 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -1.3935 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -2.8554 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -2.3602 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 2.3698 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.8711 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 1.8326 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 3.0679 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 0.0382 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 1.2200 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0579 1.2330 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4762 0.6568 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 3.5450 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9934 2.9870 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 2.9457 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7198 4.4107 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6584 3.2611 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5571 3.0889 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2164 0.7835 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1845 0.7039 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8651 1.4571 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0513 1.7447 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5317 -0.3466 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8564 -0.9568 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2684 -0.9589 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4434 -1.9256 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9677 0.9662 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0648 -0.1666 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9407 -1.7287 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7261 -0.7277 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4281 1.0366 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8403 -0.5480 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5485 -0.9469 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 0.5476 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3361 0.2585 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0944 1.5740 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3427 1.5649 -0.0756 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 6 27 94 1 0 28 95 1 0 28 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END