PC-Compounds ::= { { id { id cid 88735 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 15, 16, 16, 19, 12, 36, 13, 37, 14, 38, 17, 43, 18, 42, 20, 44, 21, 45, 22, 46, 23, 47, 13, 14, 24, 15, 25, 16, 26, 17, 27, 28, 29, 30, 19, 20, 31, 33, 34, 21, 32, 22, 35, 23, 39, 40, 41 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 2, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 20, bottom 19, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 21, bottom 18, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 9, top 20, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 21, bottom 23, below 39, parity clockwise, 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 }, conformers { { x { { -27234, 10, -4 }, { -9345, 10, -4 }, { -38434, 10, -4 }, { -28198, 10, -4 }, { -26725, 10, -4 }, { -21016, 10, -4 }, { 14776, 10, -4 }, { 15424, 10, -4 }, { 39914, 10, -4 }, { 33956, 10, -4 }, { 59001, 10, -4 }, { -29232, 10, -4 }, { -32091, 10, -4 }, { -31076, 10, -4 }, { -24465, 10, -4 }, { -23469, 10, -4 }, { -28372, 10, -4 }, { 12537, 10, -4 }, { -2517, 10, -4 }, { 18453, 10, -4 }, { 33673, 10, -4 }, { 39635, 10, -4 }, { 54803, 10, -4 }, { -19202, 10, -4 }, { -42894, 10, -4 }, { -41758, 10, -4 }, { -13656, 10, -4 }, { -26522, 10, -4 }, { -26096, 10, -4 }, { -39019, 10, -4 }, { 17525, 10, -4 }, { 13666, 10, -4 }, { -4617, 10, -4 }, { -5942, 10, -4 }, { 35923, 10, -4 }, { -47442, 10, -4 }, { -3168, 10, -3 }, { -31735, 10, -4 }, { 37086, 10, -4 }, { 59942, 10, -4 }, { 57895, 10, -4 }, { 10021, 10, -4 }, { -23104, 10, -4 }, { 1865, 10, -3 }, { 3895, 10, -3 }, { 2483, 10, -3 }, { 5433, 10, -3 } }, y { { -8806, 10, -4 }, { -12801, 10, -4 }, { 16661, 10, -4 }, { 27555, 10, -4 }, { -9061, 10, -4 }, { -699, 10, -4 }, { -25915, 10, -4 }, { 1226, 10, -4 }, { -12944, 10, -4 }, { 16018, 10, -4 }, { 22986, 10, -4 }, { 9803, 10, -4 }, { 13929, 10, -4 }, { -5258, 10, -4 }, { 5042, 10, -4 }, { -13159, 10, -4 }, { 7941, 10, -4 }, { -19788, 10, -4 }, { -20237, 10, -4 }, { -5554, 10, -4 }, { -5263, 10, -4 }, { 8956, 10, -4 }, { 9369, 10, -4 }, { 12948, 10, -4 }, { 13326, 10, -4 }, { -7673, 10, -4 }, { 6717, 10, -4 }, { -23659, 10, -4 }, { 18244, 10, -4 }, { 6062, 10, -4 }, { -25872, 10, -4 }, { 54, 10, -4 }, { -16242, 10, -4 }, { -30646, 10, -4 }, { -10172, 10, -4 }, { 13931, 10, -4 }, { 30689, 10, -4 }, { -3748, 10, -4 }, { 14489, 10, -4 }, { 442, 10, -3 }, { 4695, 10, -4 }, { -20678, 10, -4 }, { -9837, 10, -4 }, { -4252, 10, -4 }, { -8083, 10, -4 }, { 18376, 10, -4 }, { 27284, 10, -4 } }, z { { 9248, 10, -4 }, { -5786, 10, -4 }, { -21265, 10, -4 }, { 3266, 10, -4 }, { -27498, 10, -4 }, { 34563, 10, -4 }, { -11065, 10, -4 }, { 13511, 10, -4 }, { 9416, 10, -4 }, { -12179, 10, -4 }, { -3147, 10, -4 }, { -12742, 10, -4 }, { 1712, 10, -4 }, { -14493, 10, -4 }, { 11631, 10, -4 }, { -3832, 10, -4 }, { 26098, 10, -4 }, { 1696, 10, -4 }, { 428, 10, -3 }, { 1324, 10, -4 }, { -869, 10, -4 }, { -1072, 10, -4 }, { -28, 10, -2 }, { -15854, 10, -4 }, { 3559, 10, -4 }, { -13767, 10, -4 }, { 10703, 10, -4 }, { -4748, 10, -4 }, { 28956, 10, -4 }, { 27828, 10, -4 }, { 9318, 10, -4 }, { -6781, 10, -4 }, { 14252, 10, -4 }, { 385, 10, -3 }, { -10411, 10, -4 }, { -18822, 10, -4 }, { 11779, 10, -4 }, { -33922, 10, -4 }, { 8046, 10, -4 }, { 5487, 10, -4 }, { -12206, 10, -4 }, { -17741, 10, -4 }, { 31976, 10, -4 }, { 20865, 10, -4 }, { 17781, 10, -4 }, { -9812, 10, -4 }, { -10516, 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 "00015A9F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61902, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106672, 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 18411973663585797332", "107951 10 15050634629293410953", "11370993 144 16515676698557660506", "11552529 35 15719961374760729776", "11640471 11 17915740877658283235", "12596599 1 17203890760193862024", "12788726 201 16128091136332430675", "13583140 156 17022900194400717568", "13994607 96 18411705408686981965", "14178342 30 14201394975928586994", "15183329 4 18343030987023067694", "15295992 7 17243860052462877771", "15342168 16 18129114329095672537", "15475509 8 14835826376049982925", "16994733 274 17242426397323307429", "17780758 139 11746924383240293996", "18186145 218 18410303497313422742", "18981168 100 18190480293308035799", "21033648 29 15358523143193182167", "21095088 737 18200021979620338192", "212916 134 15647896986379925333", "21475661 188 17321265602571537909", "21713013 43 13542460968843164428", "21864079 5 18410017598229934980", "22393880 68 14692578693583377532", "22620623 9 15051735261506607891", "23402539 116 17346610677352681520", "235170 7 14620789414547140832", "27216 239 17821449058357153599", "312425 83 16343163363068097188", "469060 322 18044104663991813563", "474 4 18263915558019504415", "4921388 177 15267341833950381255", "5262128 65 16199856362739504369", "56616090 13 17826503371919537245", "633830 44 18059029293304372382", "6786 2 14258863082165005667", "90127 26 17894633639155704802", "9981440 41 17894900832896651731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 1005, 10, -2 }, { 245, 10, -2 }, { 23, 10, -1 }, { 1393, 10, -2 }, { 6, 10, -2 }, { -87, 10, -2 }, { -631, 10, -2 }, { 249, 10, -2 }, { 38, 10, -2 }, { 43, 10, -2 }, { -335, 10, -2 }, { -46, 10, -2 }, { -114, 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 { 811239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 44, 11, 38, 62, 25, 49, 93, 15, 83, 40, 65, 37, 68, 17, 46, 82, 2, 74, 70, 36, 6, 84, 26, 73, 66, 64, 1, 45, 71, 56, 63, 85, 10, 16, 55, 13, 81, 59, 29, 35, 51, 87, 12, 75, 41, 30, 92, 69, 8, 88, 47, 89, 67, 23, 60, 42, 7, 34, 53, 52, 86, 18, 21, 57, 80, 3, 76, 79, 78, 91, 72, 27, 14, 61, 54, 20, 33, 43, 90, 31, 58, 22, 48, 28, 77, 4, 50, 19, 9, 24, 32, 39 } } } } }, 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 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "3 -0.68", "36 0.4", "37 0.4", "38 0.4", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 92, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }