HMDB0093189 RDKit 3D DG(i-13:0/i-14:0/0:0) 93 92 0 0 0 0 0 0 0 0999 V2000 -12.2450 -1.1177 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7478 -1.3162 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3619 -2.7501 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3785 -1.0912 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8869 -1.2809 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5300 -1.0706 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8566 0.2674 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1782 1.4025 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6635 1.2747 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 1.2386 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 1.1044 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 2.2348 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 2.0674 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 2.0166 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 2.1003 -3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 1.8442 -2.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 1.7704 -3.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9748 2.9250 -3.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 3.0234 -2.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.4603 -3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 0.1842 -2.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 0.0397 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 0.1522 -0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -0.2526 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.0913 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.0182 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 0.2959 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.2985 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 -0.4350 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 -0.4509 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -1.1230 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 -1.1671 2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7870 -1.9171 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9774 -1.8567 2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4756 -3.3886 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4149 -0.1030 3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7054 -1.3150 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6137 -1.8408 3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1877 -0.5985 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4009 -3.3695 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3105 -2.7339 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0626 -3.1310 4.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6920 -0.0870 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9307 -1.8633 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 -0.6385 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6039 -2.3263 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1201 -1.8319 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 -1.3365 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9553 0.4286 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5914 0.2422 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4270 1.3097 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 2.3748 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 0.4009 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 2.2146 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 2.1719 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 0.3948 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 0.1740 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 0.9708 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 2.3974 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 3.1681 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 2.8223 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 1.0844 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.8461 -4.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 2.6983 -4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 3.8406 -4.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 3.5398 -3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -0.3299 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 0.4708 -4.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -0.8342 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.7865 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 1.7130 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 1.6530 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 0.5926 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 2.0649 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 0.8493 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.7547 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 -0.2191 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.3481 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 -1.4781 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 0.0593 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 0.6143 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4349 -0.9350 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6955 -0.4743 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -2.1195 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -1.5876 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9899 -0.1063 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0509 -1.4995 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5940 -1.7374 3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5833 -0.9684 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5890 -2.7808 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4606 -3.5798 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2250 -3.8024 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6452 -3.8685 2.7946 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 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 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 3 40 1 0 3 41 1 0 3 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 13 61 1 0 13 62 1 0 17 63 1 6 18 64 1 0 18 65 1 0 19 66 1 0 20 67 1 0 20 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