PC-Compounds ::= { { id { id cid 16203429 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 21, 24, 13, 17, 18, 18, 19, 17, 21, 20, 21, 20, 47, 48, 26, 27, 49, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 25, 27, 44, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 35, 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 }, conformers { { x { { -24739, 10, -4 }, { -3834, 10, -3 }, { -11453, 10, -4 }, { -3269, 10, -4 }, { 9037, 10, -4 }, { -34814, 10, -4 }, { -43234, 10, -4 }, { -11668, 10, -4 }, { -8166, 10, -4 }, { -25839, 10, -4 }, { 49126, 10, -4 }, { -30232, 10, -4 }, { -34306, 10, -4 }, { -15768, 10, -4 }, { -15773, 10, -4 }, { -2073, 10, -4 }, { -24412, 10, -4 }, { -45898, 10, -4 }, { -29839, 10, -4 }, { -21191, 10, -4 }, { -4271, 10, -4 }, { 31335, 10, -4 }, { 37823, 10, -4 }, { 16981, 10, -4 }, { 37588, 10, -4 }, { 44816, 10, -4 }, { 44886, 10, -4 }, { 31999, 10, -4 }, { 46742, 10, -4 }, { 33845, 10, -4 }, { 41107, 10, -4 }, { -31339, 10, -4 }, { -44187, 10, -4 }, { -9319, 10, -4 }, { -19879, 10, -4 }, { 2006, 10, -4 }, { 4964, 10, -4 }, { -47501, 10, -4 }, { -2281, 10, -4 }, { -55581, 10, -4 }, { -9568, 10, -4 }, { 31446, 10, -4 }, { 37251, 10, -4 }, { 13082, 10, -4 }, { 16882, 10, -4 }, { 47338, 10, -4 }, { -35552, 10, -4 }, { -19356, 10, -4 }, { 54625, 10, -4 }, { 26328, 10, -4 }, { 52396, 10, -4 }, { 2962, 10, -3 }, { 42429, 10, -4 } }, y { { 17103, 10, -4 }, { 33368, 10, -4 }, { 3691, 10, -3 }, { 2724, 10, -3 }, { -16233, 10, -4 }, { -536, 10, -4 }, { -20707, 10, -4 }, { -6561, 10, -4 }, { -30597, 10, -4 }, { -45641, 10, -4 }, { -774, 10, -3 }, { 21689, 10, -4 }, { 13965, 10, -4 }, { 25303, 10, -4 }, { 27145, 10, -4 }, { 25426, 10, -4 }, { -9334, 10, -4 }, { -7859, 10, -4 }, { -21771, 10, -4 }, { -32659, 10, -4 }, { -17863, 10, -4 }, { -24457, 10, -4 }, { -15151, 10, -4 }, { -27994, 10, -4 }, { -1083, 10, -4 }, { 3414, 10, -4 }, { -19099, 10, -4 }, { 8427, 10, -4 }, { 16998, 10, -4 }, { 2205, 10, -3 }, { 26247, 10, -4 }, { 16052, 10, -4 }, { 1695, 10, -3 }, { 16921, 10, -4 }, { 36922, 10, -4 }, { 15439, 10, -4 }, { 32863, 10, -4 }, { 30411, 10, -4 }, { 38673, 10, -4 }, { -3296, 10, -4 }, { 20601, 10, -4 }, { -19779, 10, -4 }, { -33661, 10, -4 }, { -35032, 10, -4 }, { -32774, 10, -4 }, { -28859, 10, -4 }, { -47206, 10, -4 }, { -53388, 10, -4 }, { -7558, 10, -4 }, { 534, 10, -3 }, { 20276, 10, -4 }, { 29433, 10, -4 }, { 36878, 10, -4 } }, z { { -11729, 10, -4 }, { 12349, 10, -4 }, { 15143, 10, -4 }, { -2702, 10, -3 }, { -7011, 10, -4 }, { 555, 10, -4 }, { 5031, 10, -4 }, { -3707, 10, -4 }, { -1334, 10, -4 }, { 4495, 10, -4 }, { 16167, 10, -4 }, { 11179, 10, -4 }, { -1381, 10, -4 }, { 8369, 10, -4 }, { -6707, 10, -4 }, { -13019, 10, -4 }, { -566, 10, -4 }, { 3939, 10, -4 }, { 2241, 10, -4 }, { 1774, 10, -4 }, { -3843, 10, -4 }, { -10986, 10, -4 }, { -1141, 10, -4 }, { -7209, 10, -4 }, { -1729, 10, -4 }, { 9342, 10, -4 }, { 9809, 10, -4 }, { -10497, 10, -4 }, { 12095, 10, -4 }, { -7869, 10, -4 }, { 3259, 10, -4 }, { 20498, 10, -4 }, { -5079, 10, -4 }, { 11266, 10, -4 }, { -9549, 10, -4 }, { -11282, 10, -4 }, { -9191, 10, -4 }, { 13733, 10, -4 }, { 12448, 10, -4 }, { 5485, 10, -4 }, { -30309, 10, -4 }, { -20909, 10, -4 }, { -11763, 10, -4 }, { -1467, 10, -3 }, { 2674, 10, -4 }, { 13758, 10, -4 }, { 6826, 10, -4 }, { 4099, 10, -4 }, { 24645, 10, -4 }, { -19231, 10, -4 }, { 20753, 10, -4 }, { -14631, 10, -4 }, { 51, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F73EA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708515, 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 { 97138, 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 { "10670039 82 18265906941930262948", "10928967 22 17897453787606908616", "11513181 2 18059866064270559030", "11595378 159 18041271067744811722", "12422481 6 18192176866015468033", "12633257 1 18265616481454746012", "12925494 130 17476364898723800201", "12978246 48 18411136935474131352", "13122387 1 17401766324680863804", "13140716 1 18338232773370826662", "13561361 72 18409165502451393098", "14081887 123 18413111645172099749", "14117953 113 18118121364306754677", "14251764 38 18342176622557352538", "14790565 3 18197508329300441521", "19315092 285 16446400997755812314", "20715895 44 18265606594244812781", "20764821 26 18412826854712855552", "21623110 236 18341334414168351769", "22749437 52 18341891845014743080", "23559900 14 18342748373237458606", "350125 39 18411704296844268742", "392239 28 18270968934191901393", "474144 1 17607818497313760460", "4742675 86 18125690561534725028", "508706 21 18046059359426856996", "5309563 4 17691689304209718571", "6004065 56 18198899409199821767", "6287921 2 18268164058011328188", "6823239 73 18271823302308972902", "7064713 232 18339929194852115069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 1028, 10, -2 }, { 542, 10, -2 }, { 141, 10, -2 }, { 595, 10, -2 }, { 63, 10, -2 }, { 32, 10, -2 }, { 23, 10, -2 }, { -36, 10, -1 }, { -326, 10, -2 }, { -23, 10, -2 }, { 58, 10, -2 }, { -109, 10, -2 }, { -4, 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 { 1281473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3063, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 117, 139, 52, 147, 120, 68, 118, 86, 30, 17, 29, 95, 76, 159, 45, 115, 40, 144, 9, 132, 24, 133, 125, 140, 39, 22, 157, 38, 151, 177, 36, 186, 145, 83, 116, 105, 172, 4, 57, 171, 26, 19, 167, 58, 178, 64, 153, 74, 13, 129, 175, 20, 12, 180, 88, 108, 163, 135, 25, 166, 185, 82, 42, 183, 60, 123, 109, 90, 85, 170, 73, 70, 65, 150, 112, 158, 91, 176, 141, 189, 31, 124, 69, 138, 71, 72, 101, 179, 136, 81, 174, 92, 6, 5, 80, 127, 182, 50, 164, 78, 34, 106, 77, 7, 119, 98, 121, 53, 181, 15, 155, 173, 102, 128, 59, 16, 152, 46, 114, 11, 126, 162, 89, 184, 62, 27, 21, 56, 79, 143, 35, 32, 63, 110, 169, 154, 93, 8, 49, 55, 44, 148, 2, 33, 146, 187, 14, 131, 18, 75, 23, 51, 111, 161, 134, 87, 113, 84, 41, 103, 100, 43, 168, 94, 10, 160, 3, 67, 37, 66, 122, 54, 61, 97, 107, 28, 47, 96, 149, 165, 156, 104, 142, 137, 99, 130, 188 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.9", "11 0.03", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.7", "22 0.18", "23 -0.18", "24 0.28", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.27", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "3 6 7 18 cation", "3 6 8 17 cation", "3 8 9 21 cation", "5 1 12 13 14 15 rings", "5 11 23 25 26 27 rings", "5 6 7 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 8 9 17 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }