HMDB0094488 RDKit 3D DG(22:0/0:0/i-19:0) 135134 0 0 0 0 0 0 0 0999 V2000 3.3105 1.4875 -5.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 1.9791 -6.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 0.7968 -7.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 1.2813 -8.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 2.1534 -7.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 1.5518 -7.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 0.3322 -7.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -0.1000 -6.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -1.3006 -6.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -1.7050 -5.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -2.0950 -4.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -3.2719 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -3.7363 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -2.6496 -2.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -3.0478 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -3.4175 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -2.2613 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.0739 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 0.0344 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -0.3166 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 0.8618 2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 2.0586 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 3.1250 2.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.9704 2.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.9676 3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 3.5193 4.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1986 4.0809 4.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 2.5145 5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 1.4147 5.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 1.3918 6.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 2.4951 6.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 0.1462 6.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.3297 7.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -0.7320 8.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.9382 7.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -2.4296 7.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.4840 7.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -1.2138 6.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -0.2746 6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.0506 4.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 0.8760 4.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 1.1579 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 -0.1060 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 0.1284 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 1.0294 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 1.3046 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 0.0650 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 0.4935 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 -0.7058 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 1.3912 -4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.5699 -5.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 2.2509 -5.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.6611 -6.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 2.5759 -7.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 0.1130 -6.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 0.2506 -7.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.4437 -8.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 1.8962 -9.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 3.1292 -7.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 2.4108 -8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.3729 -6.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 2.3223 -6.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 0.6512 -8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.4605 -7.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.7750 -6.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -0.2573 -5.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -2.1306 -7.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -1.0600 -7.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -2.6118 -6.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -0.9599 -5.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -2.3787 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -1.2044 -4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -3.0949 -5.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -4.1174 -5.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -4.5955 -3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -4.1496 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.6913 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.4398 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -3.9718 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -2.2683 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -4.3131 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -3.6576 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -2.6318 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -1.9627 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -0.7705 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -1.3565 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 0.9367 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 0.2878 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -1.1590 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.6676 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 0.6336 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 1.1965 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.5845 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 3.8567 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 4.3698 4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 4.9722 4.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 3.0791 6.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 2.1959 5.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -0.6464 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 0.4115 6.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 0.4667 8.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 -1.1949 7.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.9532 9.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.1058 8.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -1.7394 6.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -2.7646 7.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -3.3899 7.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -2.7175 9.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 -0.4913 8.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -1.9090 8.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.1957 5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -0.8356 5.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 0.6862 6.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.7777 6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 0.3764 4.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -1.0478 4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.5078 4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.8509 4.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.6686 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 1.8407 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -0.6585 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -0.7737 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.8717 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 0.6136 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 2.0324 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 0.6916 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7738 1.9144 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 1.9210 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -0.5942 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 1.3557 -3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.3400 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 0.8332 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 -1.6446 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9524 -0.1172 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -1.0940 -2.0213 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 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 25 94 1 0 26 95 1 6 27 96 1 0 28 97 1 0 28 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 49135 1 0 M END