PC-Compounds ::= { { id { id cid 9859674 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 13, 3, 8, 24, 4, 5, 19, 6, 20, 21, 7, 22, 23, 11, 25, 26, 10, 9, 27, 28, 14, 29, 30, 12, 31, 32, 33, 34, 13, 15, 16, 35, 36, 37, 17, 38, 18, 39, 18, 40, 41 }, order { 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, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 11876, 10, -4 }, { -32342, 10, -4 }, { -17979, 10, -4 }, { -12772, 10, -4 }, { -10589, 10, -4 }, { -14312, 10, -4 }, { 4188, 10, -4 }, { -37681, 10, -4 }, { -52631, 10, -4 }, { 11107, 10, -4 }, { -9639, 10, -4 }, { 24679, 10, -4 }, { 24614, 10, -4 }, { -58428, 10, -4 }, { 36991, 10, -4 }, { 36055, 10, -4 }, { 48675, 10, -4 }, { 48189, 10, -4 }, { -16525, 10, -4 }, { -18139, 10, -4 }, { -2242, 10, -4 }, { -11968, 10, -4 }, { -14192, 10, -4 }, { -37242, 10, -4 }, { -24782, 10, -4 }, { -8479, 10, -4 }, { -35999, 10, -4 }, { -33296, 10, -4 }, { -54425, 10, -4 }, { -57954, 10, -4 }, { 7172, 10, -4 }, { -10763, 10, -4 }, { 907, 10, -4 }, { -15514, 10, -4 }, { -57079, 10, -4 }, { -53628, 10, -4 }, { -69153, 10, -4 }, { 37525, 10, -4 }, { 35597, 10, -4 }, { 5826, 10, -3 }, { 57415, 10, -4 } }, y { { 4073, 10, -4 }, { 3431, 10, -4 }, { 2978, 10, -4 }, { 17168, 10, -4 }, { -4253, 10, -4 }, { 2743, 10, -3 }, { -6008, 10, -4 }, { -10005, 10, -4 }, { -9469, 10, -4 }, { -15898, 10, -4 }, { 4122, 10, -3 }, { -11761, 10, -4 }, { 567, 10, -4 }, { -23421, 10, -4 }, { -17066, 10, -4 }, { 8097, 10, -4 }, { -9718, 10, -4 }, { 2634, 10, -4 }, { -2839, 10, -4 }, { 20913, 10, -4 }, { 16658, 10, -4 }, { 1035, 10, -4 }, { -14464, 10, -4 }, { 8306, 10, -4 }, { 28124, 10, -4 }, { 2435, 10, -3 }, { -15868, 10, -4 }, { -15377, 10, -4 }, { -368, 10, -3 }, { -4398, 10, -4 }, { -25002, 10, -4 }, { 48408, 10, -4 }, { 41027, 10, -4 }, { 44812, 10, -4 }, { -29401, 10, -4 }, { -28663, 10, -4 }, { -22824, 10, -4 }, { -26653, 10, -4 }, { 17672, 10, -4 }, { -13706, 10, -4 }, { 8108, 10, -4 } }, z { { 7396, 10, -4 }, { -2758, 10, -4 }, { -5736, 10, -4 }, { -8845, 10, -4 }, { 5707, 10, -4 }, { 2435, 10, -4 }, { 3043, 10, -4 }, { -1333, 10, -4 }, { 1711, 10, -4 }, { -2938, 10, -4 }, { -2, 10, -1 }, { -2388, 10, -4 }, { 4057, 10, -4 }, { 3465, 10, -4 }, { -6618, 10, -4 }, { 6633, 10, -4 }, { -4172, 10, -4 }, { 2341, 10, -4 }, { -14955, 10, -4 }, { -17675, 10, -4 }, { -11867, 10, -4 }, { 1522, 10, -3 }, { 7251, 10, -4 }, { -10256, 10, -4 }, { 5583, 10, -4 }, { 11175, 10, -4 }, { -10447, 10, -4 }, { 7103, 10, -4 }, { 10854, 10, -4 }, { -6429, 10, -4 }, { -7232, 10, -4 }, { 6178, 10, -4 }, { -4928, 10, -4 }, { -10509, 10, -4 }, { -5605, 10, -4 }, { 1179, 10, -3 }, { 557, 10, -3 }, { -11688, 10, -4 }, { 11685, 10, -4 }, { -7393, 10, -4 }, { 4104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0096725A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158123, 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 { 35626, 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 { "10498660 4 18189889825457256340", "10608611 8 18269267972608485688", "11045515 52 18259421923207027117", "12403259 226 18341045225419659032", "12403260 363 18260547776058633034", "12516196 113 18410292545331278223", "12623949 98 17775021071536133919", "12916754 54 18342461391842687386", "14350574 20 18131075918132963510", "14787075 74 18114182003201685965", "15927050 60 17403744839799302917", "17492 89 18266737978931023954", "1813 80 18272104819966233525", "18186145 218 17987800679731166938", "18222031 100 18340474669258549911", "200 152 17989487415829614291", "20286276 3 18051981316153611206", "20510252 161 18338513049687275257", "21267235 1 18411707603183551231", "221490 88 18200032807739280702", "22182937 141 18055073151277614072", "2297311 6 18410864247715814678", "23352939 185 18271813457447826033", "23402539 116 18260543411833965535", "23557571 272 18408606937437853231", "23558518 356 18044946674944297633", "23559900 14 17695337085039501546", "23845131 108 17474963021799208377", "283562 15 18261110729921861057", "2871803 45 18409442557701164207", "46194498 28 18131362890963063444", "5104073 3 18200306607461539618", "59554788 170 18343301478808390692", "621550 34 18201717362373538870", "621550 5 18131915948762964841", "7399639 24 18272077302021044904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35958, 10, -2 }, { 1097, 10, -2 }, { 314, 10, -2 }, { 82, 10, -2 }, { 537, 10, -2 }, { 408, 10, -2 }, { 2, 10, -2 }, { -808, 10, -2 }, { -44, 10, -2 }, { 276, 10, -2 }, { 27, 10, -2 }, { -14, 10, -2 }, { 4, 10, -2 }, { 97, 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 { 739157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 121, 128, 55, 75, 105, 65, 59, 4, 146, 74, 90, 139, 70, 72, 11, 138, 14, 120, 71, 118, 22, 166, 124, 163, 102, 81, 140, 115, 132, 25, 35, 73, 164, 97, 168, 87, 167, 34, 99, 44, 165, 153, 32, 100, 104, 127, 170, 62, 67, 142, 80, 83, 78, 16, 63, 103, 7, 89, 110, 52, 39, 5, 141, 41, 18, 144, 77, 161, 68, 33, 30, 23, 131, 169, 145, 147, 86, 12, 107, 2, 51, 117, 155, 84, 149, 135, 47, 85, 113, 27, 108, 119, 6, 54, 50, 66, 56, 112, 109, 122, 21, 136, 101, 45, 125, 92, 148, 49, 106, 98, 96, 19, 3, 114, 53, 159, 152, 126, 158, 130, 93, 160, 24, 150, 26, 38, 9, 151, 91, 157, 28, 82, 133, 134, 129, 13, 37, 79, 40, 58, 116, 94, 29, 123, 36, 17, 137, 42, 95, 31, 156, 46, 162, 57, 43, 10, 143, 61, 60, 48, 15, 88, 154, 69, 64, 8, 76, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.28", "10 -0.15", "13 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.9", "24 0.36", "3 0.27", "31 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "5 0.18", "7 -0.04", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 11 hydrophobe", "1 14 hydrophobe", "1 2 cation", "1 2 donor", "5 1 7 10 12 13 rings", "6 12 13 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }