PC-Compounds ::= { { id { id cid 9917013 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, s, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 37, 40, 38, 41, 11, 13, 12, 50, 26, 39, 26, 30, 11, 15, 20, 13, 16, 21, 27, 30, 57, 12, 19, 14, 26, 14, 44, 45, 46, 16, 17, 18, 22, 23, 24, 25, 47, 48, 49, 22, 28, 24, 31, 29, 25, 27, 32, 30, 51, 52, 34, 53, 33, 54, 36, 55, 35, 56, 34, 37, 58, 36, 38, 59, 60, 61, 62, 63, 64, 65, 66, 42, 67, 68, 43, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 11, above 3, top 12, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 9, bottom 14, below 44, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -64849, 10, -4 }, { 71928, 10, -4 }, { -57, 10, -4 }, { -20955, 10, -4 }, { -4529, 10, -4 }, { -21107, 10, -4 }, { 2775, 10, -3 }, { -14912, 10, -4 }, { 14749, 10, -4 }, { 5194, 10, -4 }, { -12905, 10, -4 }, { -11462, 10, -4 }, { 9615, 10, -4 }, { 2762, 10, -4 }, { -609, 10, -3 }, { 8111, 10, -4 }, { -10971, 10, -4 }, { 15428, 10, -4 }, { -22764, 10, -4 }, { -27171, 10, -4 }, { 28012, 10, -4 }, { -25143, 10, -4 }, { -3802, 10, -4 }, { 28817, 10, -4 }, { 10019, 10, -4 }, { -13146, 10, -4 }, { -7713, 10, -4 }, { -4024, 10, -3 }, { -36493, 10, -4 }, { 15885, 10, -4 }, { 39621, 10, -4 }, { 4176, 10, -3 }, { -4932, 10, -3 }, { -51132, 10, -4 }, { 53194, 10, -4 }, { 52116, 10, -4 }, { -61071, 10, -4 }, { 66653, 10, -4 }, { -5068, 10, -4 }, { -791, 10, -2 }, { 8799, 10, -3 }, { -84659, 10, -4 }, { 95056, 10, -4 }, { 17613, 10, -4 }, { 7732, 10, -4 }, { 3168, 10, -4 }, { -24848, 10, -4 }, { -32273, 10, -4 }, { -18699, 10, -4 }, { -18177, 10, -4 }, { -13129, 10, -4 }, { -13181, 10, -4 }, { -42085, 10, -4 }, { -35124, 10, -4 }, { 39002, 10, -4 }, { 42913, 10, -4 }, { 6342, 10, -4 }, { -61089, 10, -4 }, { 60998, 10, -4 }, { -59216, 10, -4 }, { -69894, 10, -4 }, { 66581, 10, -4 }, { 74095, 10, -4 }, { 2264, 10, -4 }, { -2497, 10, -4 }, { -15011, 10, -4 }, { -8685, 10, -3 }, { -76061, 10, -4 }, { 94147, 10, -4 }, { 86547, 10, -4 }, { -93284, 10, -4 }, { -77231, 10, -4 }, { -88033, 10, -4 }, { 89276, 10, -4 }, { 96887, 10, -4 }, { 104767, 10, -4 } }, y { { 28509, 10, -4 }, { 14579, 10, -4 }, { -27752, 10, -4 }, { -28411, 10, -4 }, { -52593, 10, -4 }, { -54109, 10, -4 }, { 39575, 10, -4 }, { -11145, 10, -4 }, { -13282, 10, -4 }, { 45821, 10, -4 }, { -25652, 10, -4 }, { -3271, 10, -3 }, { -26635, 10, -4 }, { -2934, 10, -3 }, { -531, 10, -4 }, { -1532, 10, -4 }, { 13026, 10, -4 }, { 1091, 10, -3 }, { -32235, 10, -4 }, { -4316, 10, -4 }, { -9203, 10, -4 }, { 9763, 10, -4 }, { 24915, 10, -4 }, { 4966, 10, -4 }, { 23631, 10, -4 }, { -4765, 10, -3 }, { 39269, 10, -4 }, { -9252, 10, -4 }, { 1827, 10, -3 }, { 36954, 10, -4 }, { -16992, 10, -4 }, { 10757, 10, -4 }, { 13098, 10, -4 }, { -503, 10, -4 }, { 2898, 10, -4 }, { -10797, 10, -4 }, { 22282, 10, -4 }, { 9345, 10, -4 }, { -66758, 10, -4 }, { 38779, 10, -4 }, { 21556, 10, -4 }, { 45549, 10, -4 }, { 26948, 10, -4 }, { -33803, 10, -4 }, { -37567, 10, -4 }, { -20726, 10, -4 }, { -2562, 10, -3 }, { -34836, 10, -4 }, { -41393, 10, -4 }, { -31682, 10, -4 }, { 42866, 10, -4 }, { 41347, 10, -4 }, { -19805, 10, -4 }, { 28999, 10, -4 }, { -27737, 10, -4 }, { 21461, 10, -4 }, { 55868, 10, -4 }, { -4595, 10, -4 }, { -16918, 10, -4 }, { 30801, 10, -4 }, { 17106, 10, -4 }, { 18075, 10, -4 }, { 2399, 10, -4 }, { -69397, 10, -4 }, { -71974, 10, -4 }, { -69715, 10, -4 }, { 32527, 10, -4 }, { 46374, 10, -4 }, { 13795, 10, -4 }, { 29641, 10, -4 }, { 51738, 10, -4 }, { 52093, 10, -4 }, { 3823, 10, -3 }, { 34926, 10, -4 }, { 1906, 10, -3 }, { 31147, 10, -4 } }, z { { 13804, 10, -4 }, { 14428, 10, -4 }, { -11676, 10, -4 }, { 17565, 10, -4 }, { -2303, 10, -4 }, { 13715, 10, -4 }, { -8163, 10, -4 }, { -4331, 10, -4 }, { -2332, 10, -4 }, { -8823, 10, -4 }, { -5571, 10, -4 }, { 8035, 10, -4 }, { -1275, 10, -4 }, { 121, 10, -2 }, { -4886, 10, -4 }, { -4213, 10, -4 }, { -5854, 10, -4 }, { -5242, 10, -4 }, { -15357, 10, -4 }, { -3371, 10, -4 }, { -2032, 10, -4 }, { -485, 10, -3 }, { -7053, 10, -4 }, { -3842, 10, -4 }, { -6839, 10, -4 }, { 7037, 10, -4 }, { -825, 10, -3 }, { -1355, 10, -4 }, { -4746, 10, -4 }, { -7976, 10, -4 }, { -263, 10, -4 }, { -3827, 10, -4 }, { -3002, 10, -4 }, { -1228, 10, -4 }, { -2114, 10, -4 }, { -342, 10, -4 }, { -2861, 10, -4 }, { -2168, 10, -4 }, { -4279, 10, -4 }, { 9566, 10, -4 }, { 9967, 10, -4 }, { 2195, 10, -3 }, { 22259, 10, -4 }, { -3303, 10, -4 }, { 1738, 10, -3 }, { 18882, 10, -4 }, { -23856, 10, -4 }, { -10657, 10, -4 }, { -19792, 10, -4 }, { 26293, 10, -4 }, { 531, 10, -4 }, { -17478, 10, -4 }, { 317, 10, -4 }, { -5896, 10, -4 }, { 1182, 10, -4 }, { -5132, 10, -4 }, { -9708, 10, -4 }, { 329, 10, -4 }, { 1032, 10, -4 }, { -9508, 10, -4 }, { -6807, 10, -4 }, { -8801, 10, -4 }, { -6238, 10, -4 }, { -11946, 10, -4 }, { 499, 10, -3 }, { -7759, 10, -4 }, { 5021, 10, -4 }, { 2294, 10, -4 }, { 5314, 10, -4 }, { 2732, 10, -4 }, { 19258, 10, -4 }, { 26639, 10, -4 }, { 29368, 10, -4 }, { 27049, 10, -4 }, { 29635, 10, -4 }, { 19433, 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 "0097525500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1533157, 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 { 93173, 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 { "10006869 2 18119518852054012735", "10050765 1 17975696409624779332", "10190108 129 17975991868529176317", "10258939 38 17314798395256792853", "10290309 65 18189887626781608358", "10675989 125 17322377208853281637", "10906281 52 18337967726284775348", "1100329 8 18335983176563660452", 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value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 6, 4, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.46", "10 -0.73", "11 0.54", "12 0.34", "13 0.54", "15 -0.05", "16 -0.05", "17 -0.01", "18 -0.01", "2 -0.46", "20 -0.15", "21 -0.15", "23 -0.14", "25 0.09", "26 0.66", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.54", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.14", "36 -0.15", "37 0.37", "38 0.37", "39 0.28", "4 -0.68", "40 0.23", "41 0.23", "5 -0.43", "50 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "7 -0.57", "8 -0.04", "9 -0.04" } }, { 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 { 9, 10, 0 } }, { 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 { "18", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 42 hydrophobe", "1 43 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "5 10 23 25 27 30 rings", "5 3 11 12 13 14 rings", "5 8 15 17 20 22 rings", "5 9 16 18 21 24 rings", "6 15 16 17 18 23 25 rings", "6 20 22 28 29 33 34 rings", "6 21 24 31 32 35 36 rings", "7 3 8 9 11 13 15 16 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }