PC-Compounds ::= { { id { id cid 60795 }, 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 }, element { cl, cl, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 17, 23, 16, 22, 30, 8, 9, 12, 10, 11, 14, 21, 30, 57, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 17, 18, 16, 43, 44, 45, 46, 23, 24, 47, 20, 21, 28, 25, 48, 49, 26, 26, 29, 27, 27, 52, 30, 50, 51, 53, 55, 29, 54, 56 }, order { single, single, single, single, double, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -70404, 10, -4 }, { -100814, 10, -4 }, { 3545, 10, -3 }, { 103931, 10, -4 }, { -24212, 10, -4 }, { -51745, 10, -4 }, { 81936, 10, -4 }, { -34739, 10, -4 }, { -28655, 10, -4 }, { -47584, 10, -4 }, { -41306, 10, -4 }, { -1183, 10, -3 }, { -708, 10, -4 }, { -65132, 10, -4 }, { 12355, 10, -4 }, { 23407, 10, -4 }, { -75084, 10, -4 }, { -6904, 10, -3 }, { 71259, 10, -4 }, { 84528, 10, -4 }, { 70507, 10, -4 }, { 47177, 10, -4 }, { -88337, 10, -4 }, { -82291, 10, -4 }, { 93261, 10, -4 }, { 58524, 10, -4 }, { -91939, 10, -4 }, { 59858, 10, -4 }, { 47834, 10, -4 }, { 93791, 10, -4 }, { -31467, 10, -4 }, { -36863, 10, -4 }, { -30524, 10, -4 }, { -21346, 10, -4 }, { -46025, 10, -4 }, { -55401, 10, -4 }, { -44802, 10, -4 }, { -39018, 10, -4 }, { -13276, 10, -4 }, { -8699, 10, -4 }, { 845, 10, -4 }, { -3066, 10, -4 }, { 10862, 10, -4 }, { 15593, 10, -4 }, { 20521, 10, -4 }, { 2471, 10, -3 }, { -6171, 10, -3 }, { 83156, 10, -4 }, { 89468, 10, -4 }, { 103447, 10, -4 }, { 89407, 10, -4 }, { -851, 10, -2 }, { 57954, 10, -4 }, { 60315, 10, -4 }, { -102218, 10, -4 }, { 39318, 10, -4 }, { 81413, 10, -4 } }, y { { 18323, 10, -4 }, { 8103, 10, -4 }, { 9401, 10, -4 }, { 9898, 10, -4 }, { 6101, 10, -4 }, { -583, 10, -4 }, { 97, 10, -2 }, { 15153, 10, -4 }, { -726, 10, -4 }, { 7455, 10, -4 }, { -8949, 10, -4 }, { 13481, 10, -4 }, { 3917, 10, -4 }, { -459, 10, -3 }, { 11419, 10, -4 }, { 2038, 10, -4 }, { 3187, 10, -4 }, { -16871, 10, -4 }, { -11065, 10, -4 }, { -18019, 10, -4 }, { 2688, 10, -4 }, { 2723, 10, -4 }, { -1133, 10, -4 }, { -2119, 10, -3 }, { -11507, 10, -4 }, { 9606, 10, -4 }, { -13323, 10, -4 }, { -17852, 10, -4 }, { -10983, 10, -4 }, { 3596, 10, -4 }, { 20239, 10, -4 }, { 22917, 10, -4 }, { 6496, 10, -4 }, { -7977, 10, -4 }, { 869, 10, -4 }, { 14646, 10, -4 }, { -13113, 10, -4 }, { -17365, 10, -4 }, { 21219, 10, -4 }, { 18562, 10, -4 }, { -3748, 10, -4 }, { -1213, 10, -4 }, { 19259, 10, -4 }, { 16593, 10, -4 }, { -2739, 10, -4 }, { -5665, 10, -4 }, { -23155, 10, -4 }, { -2861, 10, -3 }, { -17455, 10, -4 }, { -15484, 10, -4 }, { -13793, 10, -4 }, { -30674, 10, -4 }, { 20298, 10, -4 }, { -2847, 10, -3 }, { -16848, 10, -4 }, { -16625, 10, -4 }, { 19841, 10, -4 } }, z { { -10756, 10, -4 }, { -11816, 10, -4 }, { -8962, 10, -4 }, { 9896, 10, -4 }, { 7048, 10, -4 }, { 3416, 10, -4 }, { 3277, 10, -4 }, { 11819, 10, -4 }, { -5165, 10, -4 }, { 14978, 10, -4 }, { -2581, 10, -4 }, { 4585, 10, -4 }, { 315, 10, -4 }, { 267, 10, -3 }, { -2225, 10, -4 }, { -6895, 10, -4 }, { -364, 10, -3 }, { 8398, 10, -4 }, { -351, 10, -3 }, { -2489, 10, -4 }, { -963, 10, -4 }, { -7168, 10, -4 }, { -4184, 10, -4 }, { 7853, 10, -4 }, { 813, 10, -3 }, { -288, 10, -3 }, { 1562, 10, -4 }, { -7942, 10, -4 }, { -9671, 10, -4 }, { 69, 10, -2 }, { 20969, 10, -4 }, { 4344, 10, -4 }, { -13227, 10, -4 }, { -8818, 10, -4 }, { 23618, 10, -4 }, { 17717, 10, -4 }, { -1211, 10, -3 }, { 4081, 10, -4 }, { -3069, 10, -4 }, { 13793, 10, -4 }, { 8009, 10, -4 }, { -9048, 10, -4 }, { -9755, 10, -4 }, { 6892, 10, -4 }, { -16331, 10, -4 }, { 82, 10, -3 }, { 13412, 10, -4 }, { -23, 10, -4 }, { -12266, 10, -4 }, { 7474, 10, -4 }, { 18145, 10, -4 }, { 1234, 10, -3 }, { -989, 10, -4 }, { -1022, 10, -3 }, { 1237, 10, -4 }, { -13358, 10, -4 }, { 3648, 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 "0000ED7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920503, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16630527332525210860", "10162869 55 18412828001928280308", "10625338 86 14476965558118625602", "106641 1 17704072902395134200", "10674148 151 17748824133694549401", "10677351 14 18041009466151245228", "11828042 53 17972870364526994277", "12082328 90 18410292485270451317", "12089408 11 18341900675367413464", "12559415 86 7997704137536634546", "12643181 29 18410013269473158523", "12841400 136 18343867736314508929", "13885169 127 18260831480171051173", "14150022 121 14333140637197486819", "14251764 18 17561367270803598808", "14251764 46 18410855464423129094", "14400156 96 18189899889573667532", "14428016 248 12895353309021709170", "15065858 18 18333447642862890796", "15183329 4 11818994085271180772", "15392192 104 13183021813214885580", "15510794 2 18335419071195263103", "15690457 1 18407761439267180386", "16664035 7 18272369763113993712", "16728433 110 17846494859132590233", "17686467 74 17917709101950795993", "20105231 36 17968387857783811171", "20505436 4 9655578474418857693", "21095123 145 12463567383887017757", "21102433 48 17775281691080212943", "21130935 74 18057895645529761246", "212700 22 18411136926579118438", "21362267 313 16199604471698195946", "21792961 116 18410013244303994561", "22224240 67 14764630806789498373", "232437 2 18333169470705669578", "24771293 8 14333414441372921313", "3092352 35 13984663659852906521", "335507 130 16988561307951817836", "3711267 37 8430311368035953646", "5758199 1 13254800122719700221", "58902169 19 16805892900342333559", "59682541 35 17632577158624972082", "6126387 218 18411138009459022437", "6438161 24 18334579048907302958", "6691757 9 15626225754273662879", "67123 10 18343019995352450104", "9937071 3 18335426763492831210", "9953998 17 12967129411683642325", "9962374 69 17203316849831807301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59444, 10, -2 }, { 4329, 10, -2 }, { 18, 10, -1 }, { 111, 10, -2 }, { 2291, 10, -2 }, { 47, 10, -2 }, { -8, 10, -2 }, { 897, 10, -2 }, { -131, 10, -2 }, { -99, 10, -2 }, { -8, 10, -2 }, { -61, 10, -2 }, { -14, 10, -2 }, { 192, 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 { 1242902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3372, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 174, 62, 143, 158, 64, 170, 24, 90, 22, 172, 96, 111, 15, 47, 3, 23, 144, 100, 20, 124, 2, 181, 121, 120, 175, 68, 11, 104, 54, 81, 69, 147, 59, 169, 107, 76, 18, 39, 78, 60, 122, 162, 83, 31, 176, 35, 189, 5, 52, 128, 43, 180, 27, 165, 185, 30, 48, 101, 131, 179, 188, 126, 4, 125, 119, 56, 191, 97, 50, 73, 28, 71, 21, 45, 116, 159, 67, 156, 114, 91, 187, 53, 49, 61, 150, 171, 109, 130, 138, 92, 112, 10, 80, 145, 178, 70, 177, 98, 51, 9, 94, 157, 6, 102, 136, 8, 88, 85, 166, 103, 29, 123, 183, 84, 135, 26, 190, 25, 86, 152, 146, 66, 141, 57, 37, 89, 153, 164, 115, 118, 127, 117, 129, 44, 42, 155, 79, 12, 77, 161, 46, 168, 192, 113, 13, 110, 82, 41, 34, 140, 134, 160, 63, 75, 19, 72, 182, 133, 65, 74, 17, 105, 137, 173, 151, 163, 93, 38, 87, 184, 58, 7, 167, 154, 32, 36, 95, 148, 40, 33, 132, 99, 142, 16, 14, 186, 108, 106, 139, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.37", "11 0.37", "12 0.27", "14 0.1", "16 0.28", "17 0.18", "18 -0.15", "19 -0.14", "2 -0.18", "20 0.14", "21 0.12", "22 0.08", "23 0.18", "24 -0.15", "25 0.06", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.57", "4 -0.57", "47 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "6 -0.84", "7 -0.55", "8 0.27", "9 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 { 88, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "6 14 17 18 23 24 27 rings", "6 19 21 22 26 28 29 rings", "6 5 6 8 9 10 11 rings", "6 7 19 20 21 25 30 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }