HMDB0061578 RDKit 3D PS(DiMe(13,5)/MonoMe(9,5)) 147148 0 0 0 0 0 0 0 0999 V2000 -18.5227 -0.8058 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8043 0.1609 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8668 -0.6089 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1067 0.2724 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2324 1.2727 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2326 0.5224 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3608 0.1044 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1935 -0.5352 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8214 -1.1762 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4018 -0.4689 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0533 -1.0246 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9719 -0.2913 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 1.1174 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3646 1.3210 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1316 2.7994 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 3.3077 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 2.5808 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 3.1221 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 2.3557 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 1.5002 -1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 2.5255 0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 1.7784 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 2.5428 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 1.6724 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.9471 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 1.0760 -2.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.0060 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -0.3005 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 0.9164 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 0.5876 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -0.4173 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 0.0091 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 1.2454 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 1.0218 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 -0.1229 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 0.1060 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5155 1.2714 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6085 1.2910 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6395 0.2418 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7652 0.4671 -1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5227 -0.5960 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8195 -0.7147 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0002 -0.8832 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3808 0.1353 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3984 0.2917 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9043 1.3558 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8774 -1.6184 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3189 -3.0194 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6749 -1.0387 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7122 -1.8070 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 0.7900 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 0.0393 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -1.0688 2.4061 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0963 -0.9448 2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.6983 3.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -2.6627 1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -2.6852 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -4.0811 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -3.9777 -0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -4.8041 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -5.0295 2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 -5.2615 1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0540 0.1655 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8530 -1.6370 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4338 -1.1970 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8623 -0.2199 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2340 0.8735 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5503 0.7384 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1197 -1.1168 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4274 -1.4016 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8400 0.8533 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5499 -0.3545 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6888 1.8423 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8758 1.9078 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2040 0.2409 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0654 -0.5514 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7275 -1.1866 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4992 -2.2080 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7837 -1.1668 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0910 -2.0642 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0125 -0.8500 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0412 -0.3226 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8407 1.4648 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5464 1.8183 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1498 0.9366 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4411 0.7906 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0835 3.3081 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9485 3.0255 -2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3018 3.3619 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 4.3888 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 1.5144 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4022 2.5952 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 3.0112 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 4.1651 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 1.1381 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 3.0626 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 3.2728 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.9667 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 0.3522 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.7737 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -1.1188 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 1.4185 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 1.6258 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 1.5191 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.1346 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.5708 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -1.4035 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 0.2559 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -0.8130 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 1.5380 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 2.0894 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 0.9051 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 1.9428 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3806 -0.3081 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2132 -1.0884 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 -0.7992 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8932 0.3112 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9497 2.2543 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0156 1.3361 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 1.1841 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1112 2.3044 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7132 -1.5488 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9602 0.1855 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9164 -1.8682 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8793 -1.0691 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5431 1.1441 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3799 -0.1624 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3490 -0.6434 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3976 0.5033 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6704 1.0976 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9743 1.5322 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3048 2.2701 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4009 -3.6678 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8524 -3.4006 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8942 -3.1691 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3952 -1.1736 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2156 -2.7136 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8732 -2.1306 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 0.1378 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 1.3504 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.6774 3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -2.1912 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -2.1852 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -4.6549 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 -4.7821 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -3.1040 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 -4.7084 0.7266 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 41 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 22 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 2 0 60 62 1 0 10 63 1 0 63 6 1 0 49 39 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 46132 1 0 48133 1 0 48134 1 0 48135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 55141 1 0 57142 1 0 57143 1 0 58144 1 0 59145 1 0 59146 1 0 62147 1 0 M END