HMDB0300160 RDKit 3D DG(i-20:0/0:0/PGD1) 129129 0 0 0 0 0 0 0 0999 V2000 -15.7381 4.2927 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7251 3.3275 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2914 1.9841 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7586 0.7734 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4189 0.2757 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1857 0.9677 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8663 2.1849 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0466 -0.0260 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8935 -0.9869 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8535 -2.0530 0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4943 -3.3895 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4357 -3.7833 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7876 -4.1305 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4156 -3.4083 -0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7245 -3.7996 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -1.9854 -0.2601 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7845 -0.9873 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -1.0588 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 0.0820 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.0319 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -1.1853 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -1.2666 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.0593 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 1.0482 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.2164 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.7591 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 1.2763 1.7426 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7981 1.7718 2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 2.3824 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 2.1860 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 2.0306 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 2.0683 -1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 1.8105 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 1.3792 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 0.0793 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -1.2107 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.5091 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 -0.8555 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 -1.1654 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 -0.4755 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 -0.9626 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5586 -2.3803 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5185 -3.1646 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9492 -2.9603 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 -1.9266 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4107 -0.4772 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3725 0.2970 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2707 1.7588 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4966 2.4861 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5465 2.1657 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3819 3.9812 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6727 4.2049 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5213 5.3369 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7676 4.0443 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5872 3.7091 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7593 3.4839 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4089 2.0284 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3509 1.8119 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5281 -0.0895 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7688 0.8838 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4053 -0.8155 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3245 0.0699 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2466 1.0884 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1427 2.2063 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4293 0.1031 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6049 -1.0394 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3930 -2.0789 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6366 -5.1732 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2940 -4.1201 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 -3.6107 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3716 -4.1020 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4643 -1.7234 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -1.1551 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1713 0.0327 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 -2.0356 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3413 -0.9627 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 0.1740 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 1.0159 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 0.1290 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 0.9313 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -1.0461 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -2.1104 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -2.1983 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -1.3051 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 1.5262 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 0.1838 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4299 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 1.8557 3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 2.7443 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 3.2881 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 2.8216 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 1.1666 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 1.5028 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 2.1689 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 0.0653 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 0.0841 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5473 -1.4303 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -2.0337 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -1.3248 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -2.6251 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 -1.4669 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 0.1455 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -0.6688 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 -2.2261 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 0.5983 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5092 -0.5920 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 -0.3308 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 -0.6697 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 -2.5427 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 -2.9246 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0887 -3.2735 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3333 -4.2989 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3361 -2.9453 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4014 -4.0129 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5223 -2.1169 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7680 -2.1415 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4961 -0.2909 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3987 -0.2330 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3985 0.0010 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2967 -0.1185 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2690 2.0975 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0047 2.1937 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 2.2929 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5681 1.8055 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0376 1.5413 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3276 3.1431 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 4.5219 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8909 4.2248 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2932 4.1998 -0.4163 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 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 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 49 50 1 0 49 51 1 0 16 10 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 1 7 64 1 0 8 65 1 0 9 66 1 0 10 67 1 1 13 68 1 0 13 69 1 0 14 70 1 6 15 71 1 0 16 72 1 6 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 1 28 88 1 0 29 89 1 0 29 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 51129 1 0 M END