PC-Compound ::= { id { id cid 60191170 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 43, 14, 18, 27, 31, 8, 10, 14, 11, 15, 18, 18, 23, 46, 9, 11, 32, 10, 12, 33, 13, 34, 35, 36, 16, 17, 37, 38, 15, 39, 40, 19, 41, 20, 42, 21, 44, 21, 45, 22, 26, 47, 24, 25, 27, 48, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 22, ltop 21, lbottom 47, right 26, rtop 50, rbottom 29, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -48104, 10, -4 }, { -16717, 10, -4 }, { 29504, 10, -4 }, { 6164, 10, -3 }, { -12773, 10, -4 }, { 8861, 10, -4 }, { 28654, 10, -4 }, { -6403, 10, -4 }, { -20557, 10, -4 }, { -24465, 10, -4 }, { 191, 10, -4 }, { -28232, 10, -4 }, { -36941, 10, -4 }, { -10044, 10, -4 }, { 1776, 10, -4 }, { -29656, 10, -4 }, { -33775, 10, -4 }, { 22983, 10, -4 }, { -36624, 10, -4 }, { -40742, 10, -4 }, { -42169, 10, -4 }, { -49422, 10, -4 }, { 41092, 10, -4 }, { 45292, 10, -4 }, { 49143, 10, -4 }, { -51938, 10, -4 }, { 57541, 10, -4 }, { 61392, 10, -4 }, { -59367, 10, -4 }, { 65592, 10, -4 }, { 74269, 10, -4 }, { 523, 10, -4 }, { -20247, 10, -4 }, { -23395, 10, -4 }, { 5675, 10, -4 }, { -6124, 10, -4 }, { -36933, 10, -4 }, { -38603, 10, -4 }, { -2048, 10, -4 }, { 8528, 10, -4 }, { -25706, 10, -4 }, { -32774, 10, -4 }, { -56021, 10, -4 }, { -37654, 10, -4 }, { -45055, 10, -4 }, { 23397, 10, -4 }, { -52958, 10, -4 }, { 39068, 10, -4 }, { 46308, 10, -4 }, { -48395, 10, -4 }, { 67634, 10, -4 }, { -6823, 10, -3 }, { -62625, 10, -4 }, { -52978, 10, -4 }, { 75206, 10, -4 }, { 75938, 10, -4 }, { 82458, 10, -4 }, { 74247, 10, -4 } }, y { { 22603, 10, -4 }, { 41394, 10, -4 }, { 24367, 10, -4 }, { -26848, 10, -4 }, { 25891, 10, -4 }, { 15862, 10, -4 }, { 5733, 10, -4 }, { 14258, 10, -4 }, { 10682, 10, -4 }, { 25405, 10, -4 }, { 6154, 10, -4 }, { -473, 10, -4 }, { 28383, 10, -4 }, { 32201, 10, -4 }, { 2626, 10, -3 }, { -67, 10, -4 }, { -11003, 10, -4 }, { 15859, 10, -4 }, { -10193, 10, -4 }, { -21128, 10, -4 }, { -20723, 10, -4 }, { -31287, 10, -4 }, { -729, 10, -4 }, { -10727, 10, -4 }, { 2912, 10, -4 }, { -43646, 10, -4 }, { -17085, 10, -4 }, { -3446, 10, -4 }, { -54236, 10, -4 }, { -13443, 10, -4 }, { -32931, 10, -4 }, { 17191, 10, -4 }, { 8772, 10, -4 }, { 31799, 10, -4 }, { -2271, 10, -4 }, { 1974, 10, -4 }, { 24854, 10, -4 }, { 39211, 10, -4 }, { 21582, 10, -4 }, { 34406, 10, -4 }, { 7964, 10, -4 }, { -11407, 10, -4 }, { 2494, 10, -3 }, { -9699, 10, -4 }, { -29017, 10, -4 }, { 2312, 10, -4 }, { -28866, 10, -4 }, { -13618, 10, -4 }, { 10408, 10, -4 }, { -46653, 10, -4 }, { -651, 10, -4 }, { -57269, 10, -4 }, { -50815, 10, -4 }, { -63014, 10, -4 }, { -17972, 10, -4 }, { -40455, 10, -4 }, { -25696, 10, -4 }, { -38207, 10, -4 } }, z { { 12407, 10, -4 }, { -11311, 10, -4 }, { -12634, 10, -4 }, { 1444, 10, -3 }, { 5204, 10, -4 }, { -6638, 10, -4 }, { 1203, 10, -4 }, { 11201, 10, -4 }, { 16225, 10, -4 }, { 13696, 10, -4 }, { 271, 10, -4 }, { 8951, 10, -4 }, { 5754, 10, -4 }, { -6607, 10, -4 }, { -14207, 10, -4 }, { -4919, 10, -4 }, { 16229, 10, -4 }, { -6531, 10, -4 }, { -11512, 10, -4 }, { 9634, 10, -4 }, { -4236, 10, -4 }, { -1112, 10, -3 }, { -864, 10, -4 }, { 791, 10, -3 }, { -11658, 10, -4 }, { -6242, 10, -4 }, { 5889, 10, -4 }, { -13677, 10, -4 }, { -13724, 10, -4 }, { -4904, 10, -4 }, { 11773, 10, -4 }, { 19205, 10, -4 }, { 27073, 10, -4 }, { 22548, 10, -4 }, { 4505, 10, -4 }, { -7505, 10, -4 }, { -4569, 10, -4 }, { 5395, 10, -4 }, { -23345, 10, -4 }, { -16977, 10, -4 }, { -11031, 10, -4 }, { 27041, 10, -4 }, { 7268, 10, -4 }, { -22327, 10, -4 }, { 15726, 10, -4 }, { 9177, 10, -4 }, { -21122, 10, -4 }, { 16346, 10, -4 }, { -18943, 10, -4 }, { 3571, 10, -4 }, { -22118, 10, -4 }, { -8068, 10, -4 }, { -23597, 10, -4 }, { -15089, 10, -4 }, { -7071, 10, -4 }, { 1955, 10, -3 }, { 12517, 10, -4 }, { 2174, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039671C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1165246, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56133, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 18337953501474624399", "11135609 149 17697292360574107551", "11497681 19 18342181124442870804", "11524674 6 17702379555028995517", "11763715 3 18187944892672944068", "12166972 35 18116994584079400271", "131258 38 17478033317018130526", "13583140 156 16199867259367173252", "13782708 43 18131353008111829082", "13828863 39 9799423247437799159", "14068700 675 18341895246671117531", "14344974 204 18341610379151376030", "14347332 77 18409730672760546518", "14565420 104 9510368233428413991", "15219462 58 15408965473185999985", "15250474 111 18262516984157066858", "15803439 3 17246923287657906197", "16120349 67 11963655691090698815", "17492 89 18269556198756872921", "17857418 61 18261959549078342296", "19315092 285 17987521583728658144", "19841028 212 18126283279949698759", "20775438 99 17830163967881900050", "20843269 155 18411979191536072974", "208703 8 18271810189115000366", "21133410 171 17318401602023980650", "21360442 33 17835509798223180783", "21703447 108 18267860760870808776", "23559900 14 18407760331076798440", "25019877 29 17538847984119562997", "3504750 166 18046619011504608626", "397830 11 18201423767806000802", "4015057 19 17313684706400525232", "4017518 198 17760361093928930693", "44062 13 18337676304448987648", "46194498 28 15504083287211129342", "484985 159 18410568458140484551", "5080951 261 18270665468534547556", "5081480 168 14996577234170769997", "5085150 59 18059288769300454711", "5104073 3 18202004322250684720", "559249 180 18336550400379020785", "6058803 2 18266200463663413165", "6201320 77 17243886724743342635", "6691757 9 18059021558263633713", "7970288 3 18198061584932816639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 172, 10, -1 }, { 596, 10, -2 }, { 161, 10, -2 }, { 2466, 10, -2 }, { 366, 10, -2 }, { -15, 10, -2 }, { 249, 10, -1 }, { 6, 10, -2 }, { -919, 10, -2 }, { 145, 10, -2 }, { -15, 10, -2 }, { 4, 10, -2 }, { -506, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 128807, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 7, 40, 12, 23, 5, 3, 25, 37, 20, 8, 35, 4, 33, 34, 38, 14, 6, 15, 28, 24, 19, 30, 18, 22, 29, 31, 36, 17, 11, 26, 32, 10, 9, 16, 2, 13, 39, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "43", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.03", "22 -0.18", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.29", "27 0.08", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "55 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 23 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }