PC-Compounds ::= { { id { id cid 59946864 }, 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 }, element { 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, 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, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26 }, aid2 { 8, 12, 12, 21, 18, 25, 19, 26, 24, 47, 25, 10, 11, 15, 13, 17, 25, 48, 49, 11, 12, 27, 13, 28, 14, 29, 30, 16, 18, 31, 32, 33, 34, 17, 19, 20, 35, 36, 23, 22, 37, 38, 39, 40, 23, 24, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 18, below 31, 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 }, conformers { { x { { 15636, 10, -4 }, { 30039, 10, -4 }, { 10795, 10, -4 }, { -18023, 10, -4 }, { -52695, 10, -4 }, { 16939, 10, -4 }, { 22877, 10, -4 }, { 3209, 10, -4 }, { 14122, 10, -4 }, { 15003, 10, -4 }, { 863, 10, -3 }, { 16938, 10, -4 }, { 4269, 10, -4 }, { 6521, 10, -4 }, { 25666, 10, -4 }, { -7299, 10, -4 }, { -8499, 10, -4 }, { 10519, 10, -4 }, { -18815, 10, -4 }, { -21226, 10, -4 }, { 39916, 10, -4 }, { -32613, 10, -4 }, { -31411, 10, -4 }, { -46106, 10, -4 }, { 14193, 10, -4 }, { -18586, 10, -4 }, { 13149, 10, -4 }, { 2071, 10, -4 }, { 11645, 10, -4 }, { -5171, 10, -4 }, { 6368, 10, -4 }, { 34797, 10, -4 }, { 27494, 10, -4 }, { 17747, 10, -4 }, { 20356, 10, -4 }, { 3287, 10, -4 }, { -22213, 10, -4 }, { 49033, 10, -4 }, { 37777, 10, -4 }, { 4254, 10, -3 }, { -40289, 10, -4 }, { -52152, 10, -4 }, { -45443, 10, -4 }, { -28926, 10, -4 }, { -12229, 10, -4 }, { -15118, 10, -4 }, { -61457, 10, -4 }, { 1641, 10, -3 }, { 11778, 10, -4 } }, y { { -3013, 10, -4 }, { -939, 10, -4 }, { 22539, 10, -4 }, { 12689, 10, -4 }, { -14221, 10, -4 }, { 44117, 10, -4 }, { -29662, 10, -4 }, { -851, 10, -3 }, { 3751, 10, -3 }, { -19529, 10, -4 }, { -28889, 10, -4 }, { -4869, 10, -4 }, { -23057, 10, -4 }, { 4395, 10, -4 }, { -40963, 10, -4 }, { 2455, 10, -4 }, { -3914, 10, -4 }, { 19212, 10, -4 }, { 673, 10, -3 }, { -5865, 10, -4 }, { -5522, 10, -4 }, { -1502, 10, -4 }, { 4771, 10, -4 }, { -3592, 10, -4 }, { 35481, 10, -4 }, { 4148, 10, -4 }, { -21047, 10, -4 }, { -36727, 10, -4 }, { -25345, 10, -4 }, { -27567, 10, -4 }, { 1816, 10, -4 }, { -39003, 10, -4 }, { -49891, 10, -4 }, { -43443, 10, -4 }, { 20972, 10, -4 }, { 25637, 10, -4 }, { -10763, 10, -4 }, { 117, 10, -4 }, { -355, 10, -3 }, { -1597, 10, -3 }, { 812, 10, -3 }, { 5502, 10, -4 }, { -6117, 10, -4 }, { 1021, 10, -4 }, { -468, 10, -3 }, { 9801, 10, -4 }, { -15214, 10, -4 }, { 46544, 10, -4 }, { 30033, 10, -4 } }, z { { -1084, 10, -3 }, { 7635, 10, -4 }, { -4441, 10, -4 }, { 23371, 10, -4 }, { -6129, 10, -4 }, { 728, 10, -4 }, { 97, 10, -4 }, { -14596, 10, -4 }, { -21115, 10, -4 }, { 7106, 10, -4 }, { -2947, 10, -4 }, { 3439, 10, -4 }, { -16082, 10, -4 }, { 10499, 10, -4 }, { 8806, 10, -4 }, { 4385, 10, -4 }, { -8141, 10, -4 }, { 9273, 10, -4 }, { 11135, 10, -4 }, { -13672, 10, -4 }, { -1445, 10, -4 }, { -6893, 10, -4 }, { 5489, 10, -4 }, { -129, 10, -2 }, { -7536, 10, -4 }, { 34775, 10, -4 }, { 17669, 10, -4 }, { 613, 10, -4 }, { -23873, 10, -4 }, { -19345, 10, -4 }, { 21152, 10, -4 }, { 1453, 10, -3 }, { 2729, 10, -4 }, { 15993, 10, -4 }, { 13778, 10, -4 }, { 14434, 10, -4 }, { -23334, 10, -4 }, { 836, 10, -4 }, { -11981, 10, -4 }, { 232, 10, -4 }, { 10803, 10, -4 }, { -12002, 10, -4 }, { -23538, 10, -4 }, { 36533, 10, -4 }, { 33563, 10, -4 }, { 43467, 10, -4 }, { -10228, 10, -4 }, { -25122, 10, -4 }, { -27558, 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 "0392B77000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089403, 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 { 51387, 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 { "1100329 8 18126272271715780298", "11578080 2 17554290689381838712", "11582403 64 16450608884668727429", "12293681 160 17486216917997710969", "12403259 327 16516505837341146192", "12788726 201 17395571693006886923", "13009979 54 17774442651031201979", "13140716 1 17982429783703082931", "133893 2 18339098041608018905", "13911987 19 18042424524852499966", "13965767 371 17555472625579045552", "14178342 30 17056961754601584123", "14787075 74 17272262889849373995", "14955137 171 17769697223549545304", "16945 1 18335434455815674586", "19765921 60 17911234241520670069", "20600515 1 17770776815129363181", "20691752 17 18054809290104001230", "20739085 24 18199478670631482695", "21421861 104 17988089898544949411", "2255824 54 18339356469673914909", "22907989 373 16678961132739831908", "23419403 2 13415715844188869097", "23526113 38 17749668489556869635", "23559900 14 18337377327839008079", "23598288 3 17183080046096288094", "238 59 18261680384240148801", "266924 78 18265071274053318761", "2748010 2 15968230657656910646", "3380486 145 18122350077358417176", "350125 39 17975416037974011470", "35225 105 17107935529949825632", "394222 165 18268707393202445611", "404807 78 16523843660909362517", "4409770 3 17257924893198355766", "474 4 18266451186399094429", "484985 159 16604048588241846995", "59755656 520 17619660275936375344", "6786 2 17111067922565704648", "6992083 37 17770230353534279689", "81228 2 17538857884002880688", "9999458 23 18337100288935825735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48491, 10, -2 }, { 592, 10, -2 }, { 442, 10, -2 }, { 21, 10, -1 }, { 537, 10, -2 }, { 352, 10, -2 }, { -144, 10, -2 }, { -394, 10, -2 }, { 63, 10, -2 }, { -45, 10, -1 }, { 137, 10, -2 }, { 136, 10, -2 }, { 61, 10, -2 }, { -151, 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 { 1046086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 33, 48, 52, 75, 44, 58, 27, 42, 77, 26, 45, 30, 79, 21, 68, 22, 51, 65, 3, 80, 67, 60, 43, 13, 55, 78, 40, 50, 25, 4, 56, 38, 35, 71, 14, 62, 66, 46, 10, 39, 72, 12, 37, 57, 41, 76, 1, 59, 63, 54, 24, 11, 15, 61, 9, 31, 20, 69, 49, 64, 81, 28, 7, 29, 73, 36, 47, 53, 23, 74, 6, 8, 32, 5, 19, 70, 18, 17, 16, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.26", "10 -0.04", "11 -0.04", "12 0.65", "13 0.46", "14 0.14", "15 0.27", "16 -0.14", "17 0.1", "18 0.28", "19 0.08", "2 -0.56", "20 -0.15", "21 0.28", "22 -0.14", "23 -0.15", "24 0.42", "25 0.78", "26 0.28", "27 0.1", "28 0.1", "3 -0.43", "37 0.15", "4 -0.36", "41 0.15", "47 0.4", "48 0.37", "49 0.37", "5 -0.68", "6 -0.57", "7 -0.59", "8 -0.49", "9 -0.8" } }, { 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 { 68, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 9 donor", "6 1 8 12 14 16 17 rings", "6 16 17 19 20 22 23 rings", "7 1 7 8 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }