PC-Compounds ::= { { id { id cid 68856718 }, 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 }, element { cl, s, o, o, 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, c, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 27, 30, 18, 9, 26, 8, 10, 11, 14, 15, 17, 12, 13, 39, 18, 40, 21, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 18, 19, 16, 20, 19, 22, 21, 41, 42, 43, 23, 44, 25, 24, 45, 24, 46, 47, 26, 48, 27, 28, 29, 49, 30, 50 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { -72441, 10, -4 }, { -42986, 10, -4 }, { 7367, 10, -4 }, { -13089, 10, -4 }, { 934, 10, -4 }, { 23127, 10, -4 }, { -14566, 10, -4 }, { 10409, 10, -4 }, { 253, 10, -4 }, { 7034, 10, -4 }, { -10151, 10, -4 }, { -3443, 10, -4 }, { -20577, 10, -4 }, { 23084, 10, -4 }, { 33851, 10, -4 }, { 40828, 10, -4 }, { 13307, 10, -4 }, { 12927, 10, -4 }, { 33919, 10, -4 }, { 37867, 10, -4 }, { 296, 10, -4 }, { 52382, 10, -4 }, { 49359, 10, -4 }, { 5652, 10, -3 }, { -12599, 10, -4 }, { -20644, 10, -4 }, { -34718, 10, -4 }, { -43303, 10, -4 }, { -56847, 10, -4 }, { -58098, 10, -4 }, { 14859, 10, -4 }, { 1182, 10, -3 }, { -6512, 10, -4 }, { -15009, 10, -4 }, { -7187, 10, -4 }, { 1234, 10, -4 }, { -28428, 10, -4 }, { -254, 10, -2 }, { -21615, 10, -4 }, { 15082, 10, -4 }, { 11832, 10, -4 }, { 17456, 10, -4 }, { 36719, 10, -4 }, { 32388, 10, -4 }, { 58056, 10, -4 }, { 52746, 10, -4 }, { 65423, 10, -4 }, { -1547, 10, -3 }, { -4022, 10, -3 }, { -65207, 10, -4 } }, y { { -24095, 10, -4 }, { -26019, 10, -4 }, { 14173, 10, -4 }, { -26298, 10, -4 }, { 34696, 10, -4 }, { -7957, 10, -4 }, { 58119, 10, -4 }, { 25064, 10, -4 }, { -25368, 10, -4 }, { 48033, 10, -4 }, { 33982, 10, -4 }, { 58794, 10, -4 }, { 44783, 10, -4 }, { 5062, 10, -4 }, { -14678, 10, -4 }, { -5556, 10, -4 }, { -13816, 10, -4 }, { 15186, 10, -4 }, { 6856, 10, -4 }, { -27997, 10, -4 }, { -17183, 10, -4 }, { -9919, 10, -4 }, { -32098, 10, -4 }, { -23215, 10, -4 }, { -1268, 10, -3 }, { -187, 10, -2 }, { -17628, 10, -4 }, { -1025, 10, -3 }, { -11502, 10, -4 }, { -1979, 10, -3 }, { 4859, 10, -3 }, { 50093, 10, -4 }, { 35102, 10, -4 }, { 24166, 10, -4 }, { 57749, 10, -4 }, { 68674, 10, -4 }, { 44418, 10, -4 }, { 42854, 10, -4 }, { 65039, 10, -4 }, { 25434, 10, -4 }, { -7208, 10, -4 }, { -23004, 10, -4 }, { 16065, 10, -4 }, { -35058, 10, -4 }, { -3102, 10, -4 }, { -42383, 10, -4 }, { -26637, 10, -4 }, { -6029, 10, -4 }, { -418, 10, -3 }, { -6545, 10, -4 } }, z { { -13841, 10, -4 }, { -10613, 10, -4 }, { 17703, 10, -4 }, { -5184, 10, -4 }, { 339, 10, -4 }, { 7112, 10, -4 }, { -6282, 10, -4 }, { -2554, 10, -4 }, { -1411, 10, -4 }, { 244, 10, -4 }, { -924, 10, -3 }, { 3193, 10, -4 }, { -6262, 10, -4 }, { 2878, 10, -4 }, { 1694, 10, -4 }, { -6253, 10, -4 }, { 16001, 10, -4 }, { 6793, 10, -4 }, { -5409, 10, -4 }, { 3204, 10, -4 }, { 9149, 10, -4 }, { -13037, 10, -4 }, { -3616, 10, -4 }, { -11617, 10, -4 }, { 12464, 10, -4 }, { 3152, 10, -4 }, { 1815, 10, -4 }, { 9665, 10, -4 }, { 5423, 10, -4 }, { -551, 10, -3 }, { 7913, 10, -4 }, { -9432, 10, -4 }, { -19548, 10, -4 }, { -8566, 10, -4 }, { 13455, 10, -4 }, { 2475, 10, -4 }, { -13893, 10, -4 }, { 3405, 10, -4 }, { -3762, 10, -4 }, { -11565, 10, -4 }, { 24583, 10, -4 }, { 20284, 10, -4 }, { -10349, 10, -4 }, { 9343, 10, -4 }, { -19306, 10, -4 }, { -2668, 10, -4 }, { -16825, 10, -4 }, { 20481, 10, -4 }, { 18087, 10, -4 }, { 10194, 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 "041AAB8E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 406764, 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 { 55914, 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 { "10675989 125 18118136972840478116", "10763959 59 18334850663219610783", "11093857 51 17547566437154785209", "11386260 185 18268132323452949031", "11578080 2 17988634156968991090", "12156800 1 17831617221199187231", "12166972 35 18272653497938957131", "12788726 201 18260269603706324458", "13590594 115 18409738348125450825", "13692114 37 17618763787406867513", "138480 1 15095078718437958041", "14289585 56 18272076172424119671", "14341114 328 11530478964855696066", "14556957 393 18045532805601328398", "14681490 219 18408888438443168118", "15081414 286 18265901439333403257", "15082195 135 17907567374949032719", "15183329 4 18342742922565140087", "15198563 99 18338525135809870268", "15210252 30 17896043320210057580", "15400415 2 17113537577108689253", "15420108 30 17187265307121975960", "15439362 3 18050565437683022745", "16988056 13 18265047123199330541", "16993438 75 17974861566460463465", "17138139 8 17549787054983558693", "18335252 114 18410283728022168743", "18365409 1 17976264538654710269", "19301676 85 16253085541771007094", "21133410 90 17489296452925916705", "21285901 2 18059028185139805790", "21344244 181 17047116624190627862", "21860390 5 18123189271007131653", "221357 26 18335417976126887007", "23522609 53 17484546760848150827", "23559900 14 18266456693064717475", "23576562 1 18197499743270810415", "24771750 20 17322970295996094125", "3103668 31 18264488382646233813", "340366 18 18130226085364772207", "376196 1 17325475005069546585", "4066623 53 18409165536969634356", "4353968 344 18267606684391748190", "4394409 98 17250360739301761076", "7164475 11 18264776467788537738", "9658208 31 17836352758336498880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58646, 10, -2 }, { 1262, 10, -2 }, { 776, 10, -2 }, { 127, 10, -2 }, { 1224, 10, -2 }, { 1855, 10, -2 }, { -11, 10, -2 }, { -1822, 10, -2 }, { 555, 10, -2 }, { 1, 10, 0 }, { 148, 10, -2 }, { 19, 10, -2 }, { -41, 10, -2 }, { 12, 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 { 1264714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3258, 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 { 1, 119, 117, 149, 151, 103, 73, 113, 56, 17, 67, 37, 55, 135, 40, 134, 115, 142, 8, 57, 100, 24, 10, 42, 124, 148, 136, 48, 59, 75, 64, 108, 150, 85, 138, 71, 139, 111, 94, 114, 121, 28, 137, 33, 123, 116, 79, 152, 51, 126, 104, 131, 22, 89, 65, 27, 133, 14, 125, 106, 76, 7, 143, 109, 118, 80, 84, 82, 34, 132, 77, 92, 19, 49, 70, 120, 107, 58, 83, 52, 90, 3, 5, 15, 78, 63, 87, 129, 99, 141, 145, 147, 23, 4, 36, 60, 20, 38, 93, 95, 50, 13, 97, 68, 62, 31, 91, 144, 128, 29, 41, 61, 81, 88, 105, 66, 146, 35, 72, 102, 112, 122, 47, 86, 110, 43, 9, 45, 30, 26, 2, 98, 32, 25, 44, 18, 16, 54, 12, 127, 130, 11, 69, 6, 46, 140, 74, 96, 101, 21, 53, 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 { "39", "1 -0.12", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 -0.24", "15 -0.15", "17 0.44", "18 0.71", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.04", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "39 0.36", "4 -0.02", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "6 0.05", "7 -0.9", "8 -0.42", "9 -0.41" } }, { 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 { 72, 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 { "11", "1 3 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 2 27 28 29 30 rings", "5 4 9 21 25 26 rings", "5 6 14 15 16 19 rings", "6 15 16 20 22 23 24 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }