PC-Compounds ::= { { id { id cid 60159049 }, 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 }, element { cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 11, 14, 15, 20, 17, 21, 26, 21, 27, 10, 17, 18, 24, 27, 51, 11, 12, 34, 15, 35, 13, 36, 37, 14, 38, 39, 16, 40, 41, 42, 21, 43, 44, 19, 45, 46, 47, 20, 22, 23, 24, 48, 25, 49, 25, 50, 52, 53, 54, 28, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 40, 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 }, conformers { { x { { 92735, 10, -4 }, { -47159, 10, -4 }, { -20545, 10, -4 }, { 229, 10, -4 }, { -66908, 10, -4 }, { -49347, 10, -4 }, { 37206, 10, -4 }, { -18607, 10, -4 }, { 30882, 10, -4 }, { -25681, 10, -4 }, { -36369, 10, -4 }, { -32073, 10, -4 }, { -38593, 10, -4 }, { -43059, 10, -4 }, { -3059, 10, -3 }, { -54736, 10, -4 }, { -6395, 10, -4 }, { -24733, 10, -4 }, { -859, 10, -4 }, { -802, 10, -3 }, { -56351, 10, -4 }, { 12166, 10, -4 }, { -2165, 10, -4 }, { 17908, 10, -4 }, { 10766, 10, -4 }, { -69766, 10, -4 }, { 3952, 10, -3 }, { 52715, 10, -4 }, { 59636, 10, -4 }, { 58169, 10, -4 }, { 72012, 10, -4 }, { 70545, 10, -4 }, { 77466, 10, -4 }, { -18192, 10, -4 }, { -40974, 10, -4 }, { -39808, 10, -4 }, { -24655, 10, -4 }, { -31656, 10, -4 }, { -47113, 10, -4 }, { -34584, 10, -4 }, { -27087, 10, -4 }, { -38617, 10, -4 }, { -64094, 10, -4 }, { -53001, 10, -4 }, { -35278, 10, -4 }, { -19823, 10, -4 }, { -23796, 10, -4 }, { 17232, 10, -4 }, { -7595, 10, -4 }, { 15196, 10, -4 }, { 33986, 10, -4 }, { -78353, 10, -4 }, { -6121, 10, -3 }, { -72321, 10, -4 }, { 55539, 10, -4 }, { 53337, 10, -4 }, { 77288, 10, -4 }, { 74718, 10, -4 } }, y { { -24148, 10, -4 }, { 3259, 10, -4 }, { 13399, 10, -4 }, { 38451, 10, -4 }, { -34207, 10, -4 }, { -26427, 10, -4 }, { 12539, 10, -4 }, { 27077, 10, -4 }, { -2702, 10, -4 }, { 14254, 10, -4 }, { 1143, 10, -3 }, { 13516, 10, -4 }, { -105, 10, -4 }, { -6738, 10, -4 }, { 5051, 10, -4 }, { -1623, 10, -3 }, { 28127, 10, -4 }, { 39401, 10, -4 }, { 16151, 10, -4 }, { 9204, 10, -4 }, { -25988, 10, -4 }, { 12229, 10, -4 }, { -1611, 10, -4 }, { 1285, 10, -4 }, { -5609, 10, -4 }, { -44114, 10, -4 }, { 2937, 10, -4 }, { -3769, 10, -4 }, { -3131, 10, -4 }, { -10711, 10, -4 }, { -9433, 10, -4 }, { -17013, 10, -4 }, { -16374, 10, -4 }, { 6244, 10, -4 }, { 20936, 10, -4 }, { 21235, 10, -4 }, { 15503, 10, -4 }, { -68, 10, -2 }, { 1341, 10, -4 }, { -12313, 10, -4 }, { -5184, 10, -4 }, { 399, 10, -3 }, { -10614, 10, -4 }, { -22149, 10, -4 }, { 3965, 10, -3 }, { 48249, 10, -4 }, { 39729, 10, -4 }, { 18047, 10, -4 }, { -6929, 10, -4 }, { -14082, 10, -4 }, { -10987, 10, -4 }, { -49961, 10, -4 }, { -50824, 10, -4 }, { -39326, 10, -4 }, { 2178, 10, -4 }, { -11159, 10, -4 }, { -8863, 10, -4 }, { -22318, 10, -4 } }, z { { 7223, 10, -4 }, { 2104, 10, -4 }, { -2123, 10, -3 }, { -2309, 10, -4 }, { 5105, 10, -4 }, { -7679, 10, -4 }, { 8923, 10, -4 }, { 5625, 10, -4 }, { -7828, 10, -4 }, { 8181, 10, -4 }, { -2699, 10, -4 }, { 22124, 10, -4 }, { 2449, 10, -3 }, { 11433, 10, -4 }, { -15402, 10, -4 }, { 13724, 10, -4 }, { -1228, 10, -4 }, { 10542, 10, -4 }, { -7825, 10, -4 }, { -17614, 10, -4 }, { 234, 10, -3 }, { -4594, 10, -4 }, { -2424, 10, -3 }, { -11071, 10, -4 }, { -20881, 10, -4 }, { -4823, 10, -4 }, { 1653, 10, -4 }, { 3031, 10, -4 }, { 15126, 10, -4 }, { -7767, 10, -4 }, { 1642, 10, -3 }, { -6474, 10, -4 }, { 5621, 10, -4 }, { 7936, 10, -4 }, { -5655, 10, -4 }, { 23127, 10, -4 }, { 29949, 10, -4 }, { 29721, 10, -4 }, { 31252, 10, -4 }, { 7243, 10, -4 }, { -13503, 10, -4 }, { -22804, 10, -4 }, { 14732, 10, -4 }, { 22787, 10, -4 }, { 7673, 10, -4 }, { 6398, 10, -4 }, { 21431, 10, -4 }, { 2976, 10, -4 }, { -32004, 10, -4 }, { -26058, 10, -4 }, { -1282, 10, -3 }, { -1419, 10, -4 }, { -6048, 10, -4 }, { -14324, 10, -4 }, { 23678, 10, -4 }, { -17479, 10, -4 }, { 25907, 10, -4 }, { -14995, 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 "0395F44900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150019, 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 { 45674, 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 { "10100884 174 18334574676990539586", "10190206 1 12613022877752314367", "10369192 42 10592044683032171885", "105312 117 10015575112734180608", "10674148 151 16008740313110575509", "10930396 42 18059862719239887713", "11135609 201 12175631663782025583", "11200772 48 11602539831710833947", "1200032 147 9943264631337888543", "12013929 112 17314487393387731759", "12422481 6 17703514298780214492", "12838863 1 18270959167727466407", "12895836 83 9439407913076374497", "12988421 55 14189579619950570717", "13782708 43 17749673979279616866", "14068700 675 18335423504060585057", "14340393 91 17022891376817145935", "14344974 204 18412549786695298830", "14664723 55 9943808893345636930", "14950920 106 17989491813812660056", "15021287 119 18130781227811122736", "15163728 17 10519716578768801393", "15183329 4 9150877366319491372", "15513586 35 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269 18340761650647448815", "4760202 70 18115316717051340228", "484985 159 18334290929901255713", "50009960 94 17771342269730272727", "504579 68 12324246023811384472", "5283173 99 7925614589105275452", "5718773 13 18336546131234379843", "57527293 21 18265637475144827137", "57527295 17 11891336499253746065", "57724786 102 11095344974905190805", "6691757 9 18267871575904655641", "6703917 75 9151173165017656033", "9896288 288 18199751345198825601", "999808 66 18341328891241049710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63582, 10, -2 }, { 217, 10, -1 }, { 414, 10, -2 }, { 209, 10, -2 }, { 3735, 10, -2 }, { 86, 10, -2 }, { 14, 10, -2 }, { 2819, 10, -2 }, { -91, 10, -1 }, { -888, 10, -2 }, { -42, 10, -2 }, { -95, 10, -2 }, { -22, 10, -2 }, { -93, 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 { 135809, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 35, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 16, 4, 21, 17, 19, 25, 8, 5, 18, 24, 14, 23, 20, 22, 6, 3, 15, 9, 13, 11, 7, 1, 12 } } } } }, 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 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.08", "21 0.66", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.28", "27 0.54", "28 0.09", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "4 -0.57", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.57", "8 -0.66", "9 -0.55" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 19 20 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 } } }