PC-Compounds ::= { { id { id cid 69816931 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18 }, aid2 { 11, 11, 13, 23, 7, 15, 5, 6, 10, 8, 11, 7, 12, 14, 9, 19, 13, 17, 15, 20, 16, 21, 22, 18, 24, 25, 18, 26, 27, 28, 29, 30 }, order { double, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -11671, 10, -4 }, { -31045, 10, -4 }, { 29015, 10, -4 }, { 2822, 10, -4 }, { -11288, 10, -4 }, { 13426, 10, -4 }, { 26543, 10, -4 }, { -18611, 10, -4 }, { -32472, 10, -4 }, { 5338, 10, -4 }, { -17816, 10, -4 }, { 11214, 10, -4 }, { -38123, 10, -4 }, { 37074, 10, -4 }, { 185, 10, -2 }, { 21931, 10, -4 }, { -39715, 10, -4 }, { 34876, 10, -4 }, { -14262, 10, -4 }, { -261, 10, -3 }, { 1231, 10, -4 }, { -48402, 10, -4 }, { -35891, 10, -4 }, { 4731, 10, -3 }, { 21076, 10, -4 }, { 20186, 10, -4 }, { -34775, 10, -4 }, { -39957, 10, -4 }, { -50075, 10, -4 }, { 43299, 10, -4 } }, y { { -6741, 10, -4 }, { 793, 10, -4 }, { -16114, 10, -4 }, { -7331, 10, -4 }, { -3431, 10, -4 }, { 1796, 10, -4 }, { -3094, 10, -4 }, { 308, 10, -4 }, { 4386, 10, -4 }, { -20753, 10, -4 }, { -3305, 10, -4 }, { 15451, 10, -4 }, { 4495, 10, -4 }, { 5976, 10, -4 }, { -24596, 10, -4 }, { 243, 10, -2 }, { 8306, 10, -4 }, { 19554, 10, -4 }, { 429, 10, -4 }, { -2811, 10, -3 }, { 19515, 10, -4 }, { 7429, 10, -4 }, { 1054, 10, -4 }, { 251, 10, -3 }, { -34957, 10, -4 }, { 34844, 10, -4 }, { 16814, 10, -4 }, { -35, 10, -4 }, { 11214, 10, -4 }, { 26388, 10, -4 } }, z { { -2394, 10, -3 }, { -1412, 10, -3 }, { 4672, 10, -4 }, { 1354, 10, -4 }, { -286, 10, -4 }, { 549, 10, -4 }, { 2293, 10, -4 }, { 10374, 10, -4 }, { 9167, 10, -4 }, { 3804, 10, -4 }, { -1386, 10, -3 }, { -1918, 10, -4 }, { -2981, 10, -4 }, { 1492, 10, -4 }, { 5374, 10, -4 }, { -2669, 10, -4 }, { 21653, 10, -4 }, { -96, 10, -3 }, { 20337, 10, -4 }, { 4485, 10, -4 }, { -3326, 10, -4 }, { -4721, 10, -4 }, { -23045, 10, -4 }, { 2794, 10, -4 }, { 7307, 10, -4 }, { -4582, 10, -4 }, { 26465, 10, -4 }, { 28748, 10, -4 }, { 19602, 10, -4 }, { -1531, 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 "0429526300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585168, 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 { 30478, 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 { "10980938 120 18409729551863499744", "11471102 20 18335134280778086988", "11582403 64 12170228457115718475", "11640471 11 17988927785859363585", "11796584 16 15267074605628222388", "12236239 1 17988920063660925123", "12390115 104 17831033677601059668", "12553582 1 18049720724763839362", "12633257 1 18040439884156194539", "12788726 201 17702369836251799591", "13009979 54 17774152392793668899", "13140716 1 18262796414781598640", "13538477 17 17703774951586415623", "15219456 202 17821727217334301139", "15309172 13 18260547878515342912", "15342168 16 18188498011113486021", "15534591 1 17988092208614400961", "15653759 3 16660360385284023561", "15775835 57 18060424624756671473", "16752209 62 16773786009712098295", "16945 1 18335413556858285530", "17357990 137 17846226518339508329", "17844478 74 17458345221360887429", "1813 80 17840595795035762398", "18186145 218 18411423933747194444", "18219364 16 18113892797030732404", "19049666 15 17315060078722555157", "19422 9 18131910455631577175", "20510252 161 17474104779425456504", "20645476 183 18060128869335370919", "20645477 70 18262225630233179967", "21041028 32 18193278481865702800", "21427221 339 17914909646698847297", "21486144 27 18186519920896161363", "21524375 3 18270121356296844300", "21639500 275 18336532898022909196", "21756936 100 18056497263943846040", "22112679 90 17703497831521783673", "22854114 111 18409168813639037264", "23175994 123 17972317313438278914", "23559900 14 15719948017286195402", "23598291 2 18131066000483511543", "25 1 18335418002186249764", "2748010 2 18118690052842559986", "298252 57 17346612884158749987", "31174 14 18113905913876821835", "350125 39 17829617510607513480", "4409770 3 15246269307125978927", "458136 41 18187379748053796454", "474 4 18339359772551582552", "602551 16 15647064784204252433", "6049 1 17531250496035360015", "633830 44 18271260398956853532", "7615 1 17988348300508465505", "77492 1 17988917856000385619", "81228 2 16822182925031871514", "8272917 22 18339366253978751523", "84936 182 18129935814426635376", "88987 49 16415468350968141655", "9981440 41 16836823442221248056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 688, 10, -2 }, { 217, 10, -2 }, { 147, 10, -2 }, { 263, 10, -2 }, { 3, 10, -1 }, { -36, 10, -2 }, { -265, 10, -2 }, { 162, 10, -2 }, { -255, 10, -2 }, { 26, 10, -2 }, { 199, 10, -2 }, { 2, 10, -2 }, { -83, 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 { 789822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.15", "11 0.62", "12 -0.15", "13 -0.04", "14 -0.15", "15 0.16", "16 -0.15", "17 0.14", "18 -0.15", "19 0.15", "2 -0.54", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "3 -0.62", "30 0.15", "4 0.03", "5 -0.01", "7 0.31", "8 -0.15", "9 -0.14" } }, { 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 { 1, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 5 8 9 11 13 rings", "6 3 4 6 7 10 15 rings", "6 6 7 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 5 } } }