HMDB0061580 RDKit 3D PS(DiMe(9,3)/DiMe(11,5)) 138139 0 0 0 0 0 0 0 0999 V2000 -2.3313 5.0812 -6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 4.3570 -6.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 2.8663 -6.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 2.1296 -7.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 0.6378 -6.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 0.4550 -5.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 0.2434 -4.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 0.1340 -3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -0.1133 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 1.1274 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 0.8475 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -0.1992 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -0.4672 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -1.4640 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.0237 3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -1.0897 4.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -0.3865 3.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 0.6387 4.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 1.7436 4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 2.6405 5.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.7959 4.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 2.7172 4.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 3.3925 2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 4.1624 2.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 4.7532 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 4.5083 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 5.6114 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 5.1602 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 3.9687 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 3.7152 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 3.3527 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 2.0190 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 0.8514 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 0.1679 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -0.6369 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -1.9671 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -2.5368 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -3.9781 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -4.1335 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -5.5820 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -1.5772 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -1.8006 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -0.3933 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 0.8887 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 2.1878 4.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 1.1456 3.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 0.6590 4.5270 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4909 0.0033 5.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 2.0168 4.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -0.4051 3.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -1.6302 4.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -2.4851 3.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 -2.6424 1.8582 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 -3.8505 3.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4201 -4.0396 4.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -4.9901 2.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 0.2796 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 0.2207 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 0.4859 -4.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 0.6939 -4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 5.6412 -5.5514 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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 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 2 0 54 56 1 0 8 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 59 6 2 0 43 35 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 40117 1 0 42118 1 0 42119 1 0 42120 1 0 44121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 49126 1 0 51127 1 0 51128 1 0 52129 1 0 53130 1 0 53131 1 0 56132 1 0 58133 1 0 58134 1 0 58135 1 0 60136 1 0 60137 1 0 60138 1 0 M END