PC-Compounds ::= { { id { id cid 15051724 }, 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 }, element { o, o, o, o, o, 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, 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, 5, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 31, 32, 32, 32 }, aid2 { 11, 15, 15, 25, 21, 30, 20, 22, 31, 25, 29, 50, 30, 31, 13, 14, 20, 16, 19, 30, 51, 52, 14, 15, 33, 16, 34, 17, 35, 36, 18, 21, 37, 19, 22, 23, 24, 38, 39, 27, 26, 40, 41, 42, 43, 28, 27, 29, 44, 45, 46, 47, 48, 49, 32, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 13, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 18, bottom 21, 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, 51, 52, 53, 54, 55 }, conformers { { x { { -11904, 10, -4 }, { -23006, 10, -4 }, { 2555, 10, -4 }, { -33268, 10, -4 }, { 27886, 10, -4 }, { -36912, 10, -4 }, { 45521, 10, -4 }, { 5224, 10, -4 }, { 22387, 10, -4 }, { -27366, 10, -4 }, { -2789, 10, -4 }, { 3723, 10, -4 }, { -1595, 10, -3 }, { -14387, 10, -4 }, { -12656, 10, -4 }, { -9264, 10, -4 }, { 962, 10, -4 }, { 12581, 10, -4 }, { 10304, 10, -4 }, { -36219, 10, -4 }, { 2633, 10, -4 }, { 25401, 10, -4 }, { 20916, 10, -4 }, { -50537, 10, -4 }, { -3462, 10, -3 }, { 33653, 10, -4 }, { 3589, 10, -3 }, { -44473, 10, -4 }, { 44897, 10, -4 }, { 3946, 10, -4 }, { 25949, 10, -4 }, { 28925, 10, -4 }, { -14729, 10, -4 }, { -11836, 10, -4 }, { -2443, 10, -4 }, { -17581, 10, -4 }, { 1104, 10, -4 }, { -5495, 10, -4 }, { 12082, 10, -4 }, { 19233, 10, -4 }, { -56937, 10, -4 }, { -51763, 10, -4 }, { -53562, 10, -4 }, { 458, 10, -2 }, { -40448, 10, -4 }, { -53757, 10, -4 }, { -46691, 10, -4 }, { 43516, 10, -4 }, { 54466, 10, -4 }, { 52932, 10, -4 }, { 4632, 10, -4 }, { 2643, 10, -4 }, { 22221, 10, -4 }, { 27292, 10, -4 }, { 39361, 10, -4 } }, y { { -5275, 10, -4 }, { -10906, 10, -4 }, { -26862, 10, -4 }, { 35232, 10, -4 }, { -5408, 10, -4 }, { -5743, 10, -4 }, { 3115, 10, -3 }, { -48679, 10, -4 }, { 15484, 10, -4 }, { 17449, 10, -4 }, { 4114, 10, -4 }, { -43372, 10, -4 }, { 11728, 10, -4 }, { 2183, 10, -3 }, { -2833, 10, -4 }, { 17153, 10, -4 }, { -7228, 10, -4 }, { -973, 10, -4 }, { 4522, 10, -4 }, { 25844, 10, -4 }, { -22517, 10, -4 }, { -416, 10, -4 }, { 10514, 10, -4 }, { 22093, 10, -4 }, { -11432, 10, -4 }, { 10965, 10, -4 }, { 5517, 10, -4 }, { -20195, 10, -4 }, { 17327, 10, -4 }, { -40367, 10, -4 }, { 3855, 10, -4 }, { -2571, 10, -4 }, { 14639, 10, -4 }, { 32046, 10, -4 }, { 24575, 10, -4 }, { 16102, 10, -4 }, { -3879, 10, -4 }, { -27332, 10, -4 }, { -2545, 10, -3 }, { 14778, 10, -4 }, { 30838, 10, -4 }, { 1859, 10, -3 }, { 14186, 10, -4 }, { 5929, 10, -4 }, { -30314, 10, -4 }, { -2064, 10, -3 }, { -16017, 10, -4 }, { 16319, 10, -4 }, { 12645, 10, -4 }, { 34941, 10, -4 }, { -52924, 10, -4 }, { -36127, 10, -4 }, { -11059, 10, -4 }, { 4691, 10, -4 }, { -5797, 10, -4 } }, z { { -12249, 10, -4 }, { 769, 10, -3 }, { -5302, 10, -4 }, { 12199, 10, -4 }, { 1866, 10, -3 }, { -1002, 10, -3 }, { -17597, 10, -4 }, { 1548, 10, -4 }, { 27675, 10, -4 }, { -1721, 10, -4 }, { -17518, 10, -4 }, { -20774, 10, -4 }, { 4842, 10, -4 }, { -5983, 10, -4 }, { 1988, 10, -4 }, { -19311, 10, -4 }, { 8182, 10, -4 }, { 596, 10, -4 }, { -12194, 10, -4 }, { 4845, 10, -4 }, { 8126, 10, -4 }, { 622, 10, -3 }, { -19101, 10, -4 }, { 2142, 10, -4 }, { 568, 10, -4 }, { -13425, 10, -4 }, { -793, 10, -4 }, { 7691, 10, -4 }, { -20883, 10, -4 }, { -7379, 10, -4 }, { 29028, 10, -4 }, { 42251, 10, -4 }, { 15187, 10, -4 }, { -3557, 10, -4 }, { -23609, 10, -4 }, { -26384, 10, -4 }, { 1863, 10, -3 }, { 13685, 10, -4 }, { 12847, 10, -4 }, { -28965, 10, -4 }, { 36, 10, -2 }, { -8146, 10, -4 }, { 9059, 10, -4 }, { 3668, 10, -4 }, { 8605, 10, -4 }, { 1924, 10, -4 }, { 17544, 10, -4 }, { -31706, 10, -4 }, { -18325, 10, -4 }, { -22622, 10, -4 }, { -24064, 10, -4 }, { -27793, 10, -4 }, { 43812, 10, -4 }, { 50264, 10, -4 }, { 4252, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E5ABCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1105989, 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 { 51396, 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 { "11578080 2 17627833801138593753", "12160290 23 18120631759605943087", "12633257 1 17823407202376889313", "12788726 201 18122060076802792454", "12930653 34 18129076988618567003", "13140716 1 18114755836312254069", "13583140 156 17560792191598776575", "13965767 371 17823145531437072916", "14955137 171 17460877277087453272", "15219462 58 17988068973342684369", "16945 1 18271521026109321519", "17980427 23 17970882545189729072", "20511986 3 17678164099975641541", "20600515 1 17405940461292719599", "21033648 29 17987491819752944680", "23559900 14 18268146448814206375", "23566358 27 18192441762080701719", "2748010 2 16960961113462229053", "34934 24 17679022857527832846", "484985 159 14642123070825138202", "5265222 85 18342463673314633022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59078, 10, -2 }, { 766, 10, -2 }, { 448, 10, -2 }, { 282, 10, -2 }, { 288, 10, -2 }, { 479, 10, -2 }, { 28, 10, -1 }, { -595, 10, -2 }, { 64, 10, -2 }, { 127, 10, -2 }, { -191, 10, -2 }, { -404, 10, -2 }, { -18, 10, -2 }, { -175, 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 { 1277685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3185, 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 { 1, 77, 52, 36, 3, 72, 66, 75, 99, 46, 49, 44, 48, 101, 64, 100, 98, 15, 55, 85, 94, 24, 35, 74, 59, 58, 95, 50, 42, 79, 76, 96, 97, 62, 9, 65, 26, 33, 81, 31, 103, 6, 37, 61, 22, 34, 73, 57, 32, 89, 69, 7, 45, 38, 84, 4, 28, 82, 60, 63, 47, 102, 5, 27, 41, 51, 25, 70, 23, 54, 93, 56, 105, 87, 8, 90, 21, 39, 67, 19, 106, 91, 11, 83, 29, 10, 86, 68, 2, 104, 20, 40, 53, 12, 14, 80, 17, 92, 43, 88, 71, 78, 16, 13, 18, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.26", "10 -0.36", "11 -0.49", "12 -0.8", "13 -0.05", "14 -0.05", "15 0.65", "16 0.46", "17 0.14", "18 -0.14", "19 0.1", "2 -0.43", "20 0.57", "21 0.28", "22 0.08", "23 -0.15", "24 0.06", "25 0.66", "26 -0.14", "27 -0.15", "28 0.06", "29 0.42", "3 -0.43", "30 0.78", "31 0.66", "32 0.06", "33 0.1", "34 0.1", "4 -0.57", "40 0.15", "44 0.15", "5 -0.23", "50 0.4", "51 0.37", "52 0.37", "6 -0.57", "7 -0.68", "8 -0.57", "9 -0.57" } }, { 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 { 98, 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 12 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 1 11 15 17 18 19 rings", "6 18 19 22 23 26 27 rings", "7 1 10 11 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }