PC-Compounds ::= { { id { id cid 51051583 }, 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, 59, 60, 61, 62, 63, 64 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 35, 35, 37, 37, 38, 38, 38 }, aid2 { 36, 36, 36, 14, 16, 33, 37, 38, 11, 12, 14, 14, 15, 16, 33, 34, 59, 13, 19, 17, 39, 40, 16, 20, 18, 41, 42, 25, 26, 23, 24, 21, 43, 22, 44, 22, 45, 46, 28, 47, 29, 48, 31, 49, 32, 50, 28, 29, 33, 51, 52, 31, 32, 36, 53, 54, 35, 55, 56, 37, 57, 58, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -3366, 10, -4 }, { 12081, 10, -4 }, { -5541, 10, -4 }, { 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{ -73877, 10, -4 }, { -63581, 10, -4 }, { -39986, 10, -4 }, { -43607, 10, -4 }, { -54264, 10, -4 }, { -51571, 10, -4 }, { -49156, 10, -4 }, { -38191, 10, -4 } }, y { { -49139, 10, -4 }, { -61644, 10, -4 }, { -56266, 10, -4 }, { 16454, 10, -4 }, { 39517, 10, -4 }, { 25477, 10, -4 }, { -28161, 10, -4 }, { 722, 10, -3 }, { 28022, 10, -4 }, { 13154, 10, -4 }, { 8027, 10, -4 }, { -4371, 10, -4 }, { 19024, 10, -4 }, { 17155, 10, -4 }, { 3835, 10, -3 }, { 29782, 10, -4 }, { -16555, 10, -4 }, { 34003, 10, -4 }, { -1997, 10, -4 }, { 20032, 10, -4 }, { -1013, 10, -4 }, { 10002, 10, -4 }, { 30536, 10, -4 }, { 33431, 10, -4 }, { -1636, 10, -3 }, { -28069, 10, -4 }, { 25925, 10, -4 }, { 26499, 10, -4 }, { 29393, 10, -4 }, { -39194, 10, -4 }, { -2768, 10, -3 }, { -39389, 10, -4 }, { 21706, 10, -4 }, { 7914, 10, -4 }, { -5331, 10, -4 }, { -51288, 10, -4 }, { -16291, 10, -4 }, { -38875, 10, -4 }, { -2262, 10, -4 }, { -6016, 10, -4 }, { 40685, 10, -4 }, { 47666, 10, -4 }, { -10602, 10, -4 }, { 28564, 10, -4 }, { -8818, 10, -4 }, { 10798, 10, -4 }, { 31059, 10, -4 }, { 36088, 10, -4 }, { -7528, 10, -4 }, { -28526, 10, -4 }, { 24211, 10, -4 }, { 28969, 10, -4 }, { -27437, 10, -4 }, { -48273, 10, -4 }, { 15283, 10, -4 }, { 6696, 10, -4 }, { -8608, 10, -4 }, { -4004, 10, -4 }, { 9802, 10, -4 }, { -1338, 10, -3 }, { -18153, 10, -4 }, { -47694, 10, -4 }, { -41205, 10, -4 }, { -36397, 10, -4 } }, z { { 12282, 10, -4 }, { 3461, 10, -4 }, { -8086, 10, -4 }, { -24789, 10, -4 }, { 14377, 10, -4 }, { -7932, 10, -4 }, { 3711, 10, -4 }, { -989, 10, -3 }, { -5185, 10, -4 }, { 10525, 10, -4 }, { 2444, 10, -4 }, { -18544, 10, -4 }, { 10841, 10, -4 }, { -14047, 10, -4 }, { -9058, 10, -4 }, { 7, 10, -1 }, { -1355, 10, -3 }, { -6767, 10, -4 }, { 6544, 10, -4 }, { 23017, 10, -4 }, { 18662, 10, -4 }, { 269, 10, -2 }, { 6058, 10, -4 }, { -17469, 10, -4 }, { -12133, 10, -4 }, { -10318, 10, -4 }, { -2521, 10, -4 }, { 818, 10, -3 }, { -15346, 10, -4 }, { -4256, 10, -4 }, { -7487, 10, -4 }, { -5671, 10, -4 }, { -304, 10, -4 }, { 13883, 10, -4 }, { 6958, 10, -4 }, { 741, 10, -4 }, { 10751, 10, -4 }, { 7017, 10, -4 }, { -28663, 10, -4 }, { -19851, 10, -4 }, { -19655, 10, -4 }, { -356, 10, -3 }, { 481, 10, -4 }, { 2961, 10, -3 }, { 21584, 10, -4 }, { 36307, 10, -4 }, { 1455, 10, -3 }, { -27519, 10, -4 }, { -14658, 10, -4 }, { -11596, 10, -4 }, { 18372, 10, -4 }, { -23826, 10, -4 }, { -6423, 10, -4 }, { -3259, 10, -4 }, { 11109, 10, -4 }, { 24763, 10, -4 }, { 945, 10, -3 }, { -3936, 10, -4 }, { 16139, 10, -4 }, { 8076, 10, -4 }, { 21547, 10, -4 }, { 1329, 10, -4 }, { 17689, 10, -4 }, { 432, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AFC3F00000001" }, { 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 { 942167, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45698, 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 { "10074138 170 17763975425806386672", "10675989 125 15026123689069581067", "10794284 68 17829894592487658968", "11285246 1 17105682149762158419", "12422481 6 18341331175731316593", "12758862 65 17701826483838082422", "12977781 61 17613977622066372444", "13561361 72 18410294743853179147", "14537116 161 8357995325220930713", "14705955 166 16331809947738287760", "15320291 9 17259624167672818951", "15320467 1 17258229986992037495", "15444296 8 16154254019087791469", "15475509 84 17617352414536385572", "17909252 39 17906176148524638970", "19315092 285 17628337299738167337", "19611394 137 16898474725759901738", "20764821 26 18262822747030930639", "20775438 99 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-203, 10, -2 }, { -113, 10, -2 }, { 326, 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 { 1560799, 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 { 3965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 63, 101, 90, 53, 3, 49, 86, 59, 88, 74, 96, 26, 81, 99, 14, 98, 12, 65, 17, 60, 97, 61, 71, 69, 73, 46, 47, 89, 67, 30, 103, 82, 23, 55, 95, 72, 37, 48, 93, 100, 40, 94, 78, 9, 76, 33, 45, 54, 36, 50, 41, 80, 28, 87, 34, 52, 57, 20, 38, 42, 11, 75, 44, 51, 83, 5, 68, 58, 66, 29, 6, 102, 77, 64, 21, 25, 84, 35, 56, 8, 92, 4, 43, 70, 62, 31, 39, 13, 27, 85, 22, 10, 32, 24, 19, 16, 91, 15, 7, 2, 18 } } } } }, 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 { "50", "1 -0.34", "10 -0.73", "11 0.12", "12 0.44", "13 0.09", "14 0.69", "15 0.44", "16 0.54", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.54", "34 0.3", "36 1.16", "37 0.28", "38 0.28", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "59 0.37", "6 -0.57", "7 -0.56", "8 -0.48", "9 -0.42" } }, { 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 { 11, 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 { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 11 13 19 20 21 22 rings", "6 17 25 26 30 31 32 rings", "6 18 23 24 27 28 29 rings", "6 8 9 11 13 14 16 rings" } } }, count { heavy-atom 38, 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 } } }