PC-Compounds ::= { { id { id cid 67848853 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 13, 19, 13, 18, 20, 21, 23, 7, 8, 11, 28, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 12, 13, 37, 14, 15, 16, 38, 17, 39, 18, 40, 18, 41, 42, 43, 44, 21, 45, 46, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 13, below 37, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -43086, 10, -4 }, { 40977, 10, -4 }, { 54174, 10, -4 }, { -14533, 10, -4 }, { -44278, 10, -4 }, { 48546, 10, -4 }, { 4216, 10, -3 }, { 63109, 10, -4 }, { 52549, 10, -4 }, { 66048, 10, -4 }, { 42097, 10, -4 }, { 26883, 10, -4 }, { 46688, 10, -4 }, { 19657, 10, -4 }, { 2019, 10, -3 }, { 574, 10, -3 }, { 6273, 10, -4 }, { -952, 10, -4 }, { 4425, 10, -3 }, { -21291, 10, -4 }, { -36089, 10, -4 }, { -58583, 10, -4 }, { -57218, 10, -4 }, { -7105, 10, -3 }, { -68755, 10, -4 }, { -82307, 10, -4 }, { -81197, 10, -4 }, { 48015, 10, -4 }, { 40526, 10, -4 }, { 32621, 10, -4 }, { 6992, 10, -3 }, { 64411, 10, -4 }, { 50487, 10, -4 }, { 52417, 10, -4 }, { 73059, 10, -4 }, { 70592, 10, -4 }, { 45746, 10, -4 }, { 24726, 10, -4 }, { 2568, 10, -3 }, { 788, 10, -4 }, { 1112, 10, -4 }, { 39085, 10, -4 }, { 4084, 10, -3 }, { 55029, 10, -4 }, { -18286, 10, -4 }, { -19268, 10, -4 }, { -71992, 10, -4 }, { -68003, 10, -4 }, { -92052, 10, -4 }, { -90063, 10, -4 } }, y { { 16058, 10, -4 }, { -26681, 10, -4 }, { -17676, 10, -4 }, { 464, 10, -4 }, { -8896, 10, -4 }, { 8627, 10, -4 }, { 22042, 10, -4 }, { 10838, 10, -4 }, { 32301, 10, -4 }, { 25122, 10, -4 }, { -3098, 10, -4 }, { -2137, 10, -4 }, { -16407, 10, -4 }, { -1945, 10, -4 }, { -1454, 10, -4 }, { -1067, 10, -4 }, { -576, 10, -4 }, { -382, 10, -4 }, { -39839, 10, -4 }, { 616, 10, -4 }, { 1259, 10, -4 }, { 8506, 10, -4 }, { -4895, 10, -4 }, { 1404, 10, -3 }, { -13022, 10, -4 }, { 578, 10, -3 }, { -7578, 10, -4 }, { 7285, 10, -4 }, { 22984, 10, -4 }, { 23791, 10, -4 }, { 3663, 10, -4 }, { 101, 10, -2 }, { 35662, 10, -4 }, { 41146, 10, -4 }, { 3006, 10, -3 }, { 25143, 10, -4 }, { -316, 10, -3 }, { -2499, 10, -4 }, { -1591, 10, -4 }, { -964, 10, -4 }, { -46, 10, -4 }, { -47046, 10, -4 }, { -41215, 10, -4 }, { -41547, 10, -4 }, { 9318, 10, -4 }, { -8645, 10, -4 }, { 24462, 10, -4 }, { -23472, 10, -4 }, { 9866, 10, -4 }, { -13851, 10, -4 } }, z { { 1, 10, -4 }, { -5068, 10, -4 }, { 11518, 10, -4 }, { -5206, 10, -4 }, { 641, 10, -3 }, { 3159, 10, -4 }, { -292, 10, -4 }, { -809, 10, -4 }, { 4119, 10, -4 }, { 3671, 10, -4 }, { -4022, 10, -4 }, { -4344, 10, -4 }, { 1915, 10, -4 }, { 7586, 10, -4 }, { -16564, 10, -4 }, { 7296, 10, -4 }, { -16854, 10, -4 }, { -4923, 10, -4 }, { -487, 10, -4 }, { 736, 10, -3 }, { 4957, 10, -4 }, { -332, 10, -4 }, { 3412, 10, -4 }, { -3668, 10, -4 }, { 3826, 10, -4 }, { -3177, 10, -4 }, { 518, 10, -4 }, { 14061, 10, -4 }, { -11102, 10, -4 }, { 477, 10, -3 }, { 3863, 10, -4 }, { -11677, 10, -4 }, { 14348, 10, -4 }, { -2328, 10, -4 }, { -3134, 10, -4 }, { 13646, 10, -4 }, { -14396, 10, -4 }, { 17183, 10, -4 }, { -25941, 10, -4 }, { 16943, 10, -4 }, { -26401, 10, -4 }, { -6883, 10, -4 }, { 9818, 10, -4 }, { -1262, 10, -4 }, { 13339, 10, -4 }, { 12895, 10, -4 }, { -6562, 10, -4 }, { 6699, 10, -4 }, { -5721, 10, -4 }, { 843, 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 "040B4A9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 70322, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35595, 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 { "10 15 18202283628305307599", "10165383 225 18260833752794423884", "10411042 1 18051695435490345358", "10595046 47 18343304755989886905", "10673678 19 18194127541298448096", "10835480 77 18410011044321052329", "11315181 36 18273217509323988705", "11719270 70 17561082467243487503", "11991303 11 17346593131941624181", "12236239 1 18113057130235171219", "125118 31 18343585118813180705", "12516196 113 18259985976950998189", "12596602 18 18408603656541846545", "13073987 5 18411985732786757857", "13383665 225 17677068849694103612", "13533116 47 18336268951056004138", "13835254 42 18188490172956946364", "14347424 109 18408599236946892562", "14461889 52 18262519315828164066", "14565420 104 18338229496959314856", "14933364 13 18411138047913229089", "15131766 46 18054782047358999484", "15183329 4 18411986819413315131", "15419008 91 17822276999535678973", "15475509 35 16951111878154853586", "15890870 6 18267869566113356648", "17844677 252 18339931415371091832", "18335252 98 18410859906237172891", "19427546 62 18337111293449061586", "20157964 124 18412827988758171480", "20505436 4 17917144018400214214", "20511986 3 17967803956246228443", "20771845 171 17346328093884103620", "21130935 74 18408890607855489331", "21150785 3 17560802164945659781", "21315764 268 18408601431464528709", "21344244 78 18130213845545794122", "21641784 216 16630262345422210857", "21859007 373 17604700059189005437", "22224240 67 17531241798578996737", "22956985 138 16268853822997673894", "23081809 10 17203334373356105291", "23522609 53 17631475452448783017", "23569943 247 12462198460965179565", "23845131 108 18266458892536041130", "255183 451 17986684658545070150", "29717793 49 17749398044262189303", "34797466 226 17917439734518118428", "3663271 9 18413393116344447177", "4073 2 18187650266173627947", "4093350 32 18335136488433819970", "4112364 45 17988062496922730720", "4325135 7 18272934955055264365", "4340502 62 18335420197167992498", "444735 82 18260551172793144076", "4874694 18 18335133228569719707", "6441014 3 17112974067834275018", "8988823 20 18410012113836409342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53691, 10, -2 }, { 2417, 10, -2 }, { 286, 10, -2 }, { 102, 10, -2 }, { 3471, 10, -2 }, { 121, 10, -2 }, { -26, 10, -2 }, { -439, 10, -2 }, { 194, 10, -2 }, { -735, 10, -2 }, { 27, 10, -2 }, { -42, 10, -2 }, { 1, 10, -1 }, { 78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1148539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2992, 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, 147, 18, 75, 46, 106, 59, 47, 21, 72, 33, 10, 35, 162, 27, 154, 138, 76, 81, 53, 118, 140, 8, 49, 37, 48, 120, 153, 77, 170, 16, 13, 136, 80, 163, 143, 164, 142, 65, 31, 135, 150, 145, 130, 34, 58, 28, 63, 29, 114, 60, 137, 57, 9, 32, 64, 92, 101, 144, 54, 122, 22, 69, 26, 41, 128, 115, 146, 113, 110, 11, 155, 67, 100, 126, 36, 129, 25, 20, 169, 45, 74, 71, 159, 79, 23, 12, 109, 157, 123, 40, 42, 39, 89, 5, 95, 93, 111, 55, 78, 86, 105, 108, 61, 87, 151, 17, 119, 73, 117, 91, 6, 56, 171, 83, 139, 30, 97, 173, 107, 24, 7, 38, 133, 166, 103, 44, 148, 85, 94, 90, 3, 132, 141, 68, 2, 152, 51, 99, 121, 102, 172, 160, 127, 4, 88, 112, 82, 50, 15, 62, 131, 43, 98, 156, 14, 84, 70, 168, 66, 165, 19, 161, 134, 124, 52, 158, 116, 96, 149, 167, 104, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.08", "11 0.2", "12 -0.14", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.43", "20 0.46", "21 0.2", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 21 22 23 rings", "5 6 7 8 9 10 rings", "6 12 14 15 16 17 18 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }