HMDB0094378 RDKit 3D DG(i-21:0/0:0/i-21:0) 138137 0 0 0 0 0 0 0 0999 V2000 -16.5074 2.5101 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2491 1.4575 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4188 0.0935 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0706 1.5734 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7025 1.5952 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3798 2.7076 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0126 2.7643 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4535 1.7696 -2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3498 0.3593 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5475 0.0637 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5775 -1.4327 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 -2.0601 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -1.9612 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0018 -0.6584 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5174 -0.8599 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -1.7331 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -1.9890 3.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 -0.9197 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 0.2093 2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -0.1177 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -0.9248 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -1.3868 3.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -1.2658 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -2.0684 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.5715 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -2.5189 2.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -0.1811 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.0258 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -0.4683 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 -1.1305 2.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -0.3180 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 0.7019 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 0.5098 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -0.5845 -2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 -0.6150 -3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0778 -0.8097 -3.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 -2.1422 -2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 -2.7014 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 -2.0986 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5606 -2.2796 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -1.7940 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -0.2842 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -0.0153 -2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9109 1.4650 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2408 2.2226 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5137 1.7334 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7982 2.5262 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0809 1.9958 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2002 2.1709 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3971 2.6489 2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6347 2.6997 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2478 2.1354 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1197 3.5118 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1504 1.5147 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5795 -0.2198 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3289 0.1198 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6274 -0.7108 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1678 2.5396 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0664 0.7713 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3653 0.5816 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0225 1.7791 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0647 2.7488 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5271 3.6625 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9610 3.7717 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2461 2.9809 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9455 1.8896 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3807 2.1022 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6307 -0.0986 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2392 -0.2685 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5466 0.4767 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0177 0.6059 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1753 -1.9054 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6690 -1.7803 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6985 -1.8458 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1951 -3.1967 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5157 -2.6057 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -2.4987 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9102 0.0496 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4574 -0.1883 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1798 0.1818 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 -1.2432 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 -1.2853 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8863 -2.7322 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -2.7467 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -2.6369 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -0.4489 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.3903 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 1.0525 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.7372 3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 0.8632 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 -0.6500 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -3.0443 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -2.2344 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -1.5834 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -3.3958 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.2039 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 0.4711 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 -0.1005 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -1.3180 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 0.8322 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 1.6950 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.4302 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 1.4995 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -1.5646 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -0.6307 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 0.3487 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -1.3887 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4951 -0.0059 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -0.5079 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -2.8932 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 -2.1428 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.8303 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -2.7975 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -2.4902 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8538 -0.9723 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8669 -1.8746 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -3.4144 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5924 -2.0429 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6709 -2.3683 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 0.0913 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8801 0.1966 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6471 -0.4747 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4957 -0.5276 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9585 1.8487 -2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7054 1.5911 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 3.2806 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4010 2.2068 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3940 1.8355 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3588 0.6705 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 2.4603 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0166 3.5974 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9004 0.9073 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1810 2.2757 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2634 1.2394 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0351 3.0266 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2045 3.7418 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4657 2.4911 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8288 2.1248 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 49133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 M END