PC-Compounds ::= { { id { id cid 69197372 }, 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 }, element { s, f, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 21, 23, 27, 12, 13, 8, 15, 17, 26, 8, 9, 10, 21, 22, 11, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 42, 16, 17, 18, 43, 19, 20, 21, 20, 44, 45, 23, 24, 25, 27, 46, 28, 47, 48, 49, 50, 28, 51 }, order { 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 6, bottom 11, below 29, 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, 51 }, conformers { { x { { 35604, 10, -4 }, { 63713, 10, -4 }, { -40327, 10, -4 }, { -26356, 10, -4 }, { -28528, 10, -4 }, { -37134, 10, -4 }, { 24072, 10, -4 }, { -29126, 10, -4 }, { -32037, 10, -4 }, { -37258, 10, -4 }, { -3722, 10, -3 }, { -40466, 10, -4 }, { -45573, 10, -4 }, { -50374, 10, -4 }, { -15185, 10, -4 }, { -2608, 10, -4 }, { -16303, 10, -4 }, { 8853, 10, -4 }, { -4842, 10, -4 }, { 7735, 10, -4 }, { 21863, 10, -4 }, { 37685, 10, -4 }, { 45674, 10, -4 }, { 43918, 10, -4 }, { 59637, 10, -4 }, { -28789, 10, -4 }, { 57815, 10, -4 }, { 65553, 10, -4 }, { -19738, 10, -4 }, { -32572, 10, -4 }, { -21564, 10, -4 }, { -27034, 10, -4 }, { -41675, 10, -4 }, { -31341, 10, -4 }, { -39109, 10, -4 }, { -50826, 10, -4 }, { -36312, 10, -4 }, { -45183, 10, -4 }, { -56107, 10, -4 }, { -57246, 10, -4 }, { -5534, 10, -3 }, { -48893, 10, -4 }, { -1799, 10, -4 }, { -496, 10, -3 }, { 16223, 10, -4 }, { 37971, 10, -4 }, { 65743, 10, -4 }, { -39293, 10, -4 }, { -24881, 10, -4 }, { -23738, 10, -4 }, { 76346, 10, -4 } }, y { { 18674, 10, -4 }, { -31305, 10, -4 }, { -42025, 10, -4 }, { 5754, 10, -4 }, { 33446, 10, -4 }, { -15141, 10, -4 }, { -3401, 10, -4 }, { -4064, 10, -4 }, { -19622, 10, -4 }, { -26364, 10, -4 }, { 2846, 10, -4 }, { -31261, 10, -4 }, { -37837, 10, -4 }, { 857, 10, -3 }, { 13568, 10, -4 }, { 7548, 10, -4 }, { 27446, 10, -4 }, { 15405, 10, -4 }, { 35303, 10, -4 }, { 29284, 10, -4 }, { 9184, 10, -4 }, { -6004, 10, -4 }, { 4916, 10, -4 }, { -18406, 10, -4 }, { 3861, 10, -4 }, { 47677, 10, -4 }, { -19527, 10, -4 }, { -8526, 10, -4 }, { -7858, 10, -4 }, { -11604, 10, -4 }, { -22794, 10, -4 }, { -29911, 10, -4 }, { -23583, 10, -4 }, { 11229, 10, -4 }, { -372, 10, -3 }, { -28216, 10, -4 }, { -35005, 10, -4 }, { -46427, 10, -4 }, { -3501, 10, -3 }, { 674, 10, -4 }, { 14164, 10, -4 }, { 15441, 10, -4 }, { -3264, 10, -4 }, { 46122, 10, -4 }, { 35941, 10, -4 }, { -27066, 10, -4 }, { 12407, 10, -4 }, { 50738, 10, -4 }, { 51168, 10, -4 }, { 52369, 10, -4 }, { -956, 10, -3 } }, z { { 4611, 10, -4 }, { -5509, 10, -4 }, { 7995, 10, -4 }, { 4105, 10, -4 }, { 2415, 10, -4 }, { -791, 10, -4 }, { -2092, 10, -4 }, { -5964, 10, -4 }, { 12244, 10, -4 }, { -10277, 10, -4 }, { -17071, 10, -4 }, { 17379, 10, -4 }, { -461, 10, -3 }, { -11913, 10, -4 }, { 2905, 10, -4 }, { 2527, 10, -4 }, { 2058, 10, -4 }, { 1304, 10, -4 }, { 832, 10, -4 }, { 457, 10, -4 }, { 912, 10, -4 }, { -1485, 10, -4 }, { 2043, 10, -4 }, { -4065, 10, -4 }, { 3079, 10, -4 }, { 1492, 10, -4 }, { -3054, 10, -4 }, { 473, 10, -4 }, { -10201, 10, -4 }, { 19692, 10, -4 }, { 11351, 10, -4 }, { -12137, 10, -4 }, { -19884, 10, -4 }, { -21025, 10, -4 }, { -25616, 10, -4 }, { 19304, 10, -4 }, { 26791, 10, -4 }, { -11385, 10, -4 }, { -3439, 10, -4 }, { -872, 10, -3 }, { -19912, 10, -4 }, { -3536, 10, -4 }, { 3407, 10, -4 }, { 64, 10, -4 }, { -78, 10, -3 }, { -6828, 10, -4 }, { 5827, 10, -4 }, { 1949, 10, -4 }, { -8127, 10, -4 }, { 10003, 10, -4 }, { 1216, 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 "041FDE3C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820818, 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 { 50823, 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 { "10254770 206 17109588680512301242", "10391435 84 18410564094722873122", "10928967 22 17982744257008663279", "11796584 16 18187634800354616682", "12107183 9 18197517293145076083", "12342043 65 17173500452803980867", "12422481 6 17346052120454803630", "12633257 1 15697720431662397789", "12760667 363 18272084977006536981", "12788726 201 18267852914012726417", "13782708 43 18060701672503067990", "13911852 28 18268148850022990015", "13911987 19 17251478963305700476", "13989917 61 17545040863009175315", "14251757 5 18335411345103304013", "14461889 52 18200577143820951584", "14659021 117 18335416885320771064", "14866123 147 18340492167065947537", "14950920 106 16701743885550895411", "15042514 8 18338804424748661233", "15064986 266 18340494365366912452", "15250474 111 18117269269119043114", "15351339 4 17968359234787569731", "15352361 1 18339360876273696954", "15361156 5 18261972811578714656", "15439362 3 17039789466341518293", "15728490 83 18334865991072381747", "15803439 3 17464505652358260069", "15927050 60 18122343476362389483", "17492 89 18411138069561976436", "17909252 39 18193841676421653384", "19301676 85 18266734693418297047", "19958102 18 18118111481518382781", "21033650 10 17023171709016518053", "21133410 171 17615632571628845699", "21133410 58 17980750851725081775", "21236236 1 18199744752255779852", "21307412 95 18410849932964337871", "221490 88 18265049322043101281", "22393880 68 18113887282340398626", "23428019 142 17530682121343696019", "23466295 7 18335426772631066905", "23559900 14 18339631313258686840", "25025965 108 17772727413340947278", "314194 84 18125722545729013734", "329604 57 18262521523741910558", "3421961 26 18052258693789264561", "395649 100 18334576824821430598", "4073 2 18410575038325787232", "44062 13 18260824921439446567", "4616759 239 17915726597482706504", "484985 159 18408889525470671499", "5104073 3 18201434728293768144", "5309563 4 18267867357476130499", "5365585 94 18261397805293878347", "59755656 520 18122340177612027429", "613672 6 18122602093201280579", "6431902 208 18411979191572937910", "6673363 416 18270132309888730548", "7970288 3 18268428125581170078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54523, 10, -2 }, { 147, 10, -1 }, { 567, 10, -2 }, { 106, 10, -2 }, { 182, 10, -1 }, { 97, 10, -2 }, { 2, 10, -2 }, { -1409, 10, -2 }, { -152, 10, -2 }, { -735, 10, -2 }, { 84, 10, -2 }, { -147, 10, -2 }, { -61, 10, -2 }, { 169, 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 { 1165149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 87, 69, 86, 55, 76, 75, 48, 77, 57, 72, 89, 91, 82, 52, 12, 65, 43, 78, 71, 81, 29, 27, 73, 46, 59, 47, 56, 63, 34, 92, 22, 79, 61, 84, 31, 50, 64, 58, 44, 49, 83, 13, 35, 30, 18, 7, 36, 1, 40, 70, 9, 80, 21, 68, 32, 33, 42, 8, 41, 28, 90, 67, 4, 10, 20, 62, 23, 85, 16, 39, 24, 14, 54, 60, 38, 17, 26, 25, 5, 88, 6, 19, 53, 15, 66, 51, 74, 45, 2, 11, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.27", "12 0.28", "13 0.28", "15 0.08", "16 -0.15", "17 0.08", "18 0.05", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.33", "22 0.23", "23 0.04", "24 -0.15", "25 -0.15", "26 0.28", "27 0.19", "28 -0.15", "3 -0.56", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "51 0.15", "6 -0.81", "7 -0.57", "8 0.55", "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 { 72, 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 { "10", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "5 1 7 21 22 23 rings", "6 15 16 17 18 19 20 rings", "6 22 23 24 25 27 28 rings", "6 3 6 9 10 12 13 rings" } } }, count { heavy-atom 28, 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 } } }