PC-Compounds ::= { { id { id cid 60145342 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 35, 10, 15, 6, 10, 14, 8, 15, 20, 7, 11, 9, 13, 9, 10, 17, 23, 15, 16, 21, 22, 18, 24, 25, 26, 27, 19, 28, 29, 18, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35 }, conformers { { x { { -2992, 10, -4 }, { -3355, 10, -4 }, { -24253, 10, -4 }, { 17074, 10, -4 }, { -17198, 10, -4 }, { 24315, 10, -4 }, { 17422, 10, -4 }, { -3711, 10, -4 }, { 2934, 10, -4 }, { 3252, 10, -4 }, { 38199, 10, -4 }, { -40741, 10, -4 }, { 24578, 10, -4 }, { 24408, 10, -4 }, { -26645, 10, -4 }, { -51381, 10, -4 }, { 45139, 10, -4 }, { 38322, 10, -4 }, { -65366, 10, -4 }, { -20404, 10, -4 }, { -41468, 10, -4 }, { -42325, 10, -4 }, { 43961, 10, -4 }, { 19551, 10, -4 }, { 17754, 10, -4 }, { 31941, 10, -4 }, { 29088, 10, -4 }, { -5069, 10, -3 }, { -49625, 10, -4 }, { 55843, 10, -4 }, { 43663, 10, -4 }, { -66471, 10, -4 }, { -72824, 10, -4 }, { -67561, 10, -4 }, { -12266, 10, -4 } }, y { { 2006, 10, -3 }, { -27119, 10, -4 }, { 8865, 10, -4 }, { -16167, 10, -4 }, { -463, 10, -3 }, { -3793, 10, -4 }, { 8302, 10, -4 }, { -3776, 10, -4 }, { 7845, 10, -4 }, { -16712, 10, -4 }, { -3444, 10, -4 }, { -1085, 10, -4 }, { 20408, 10, -4 }, { -28642, 10, -4 }, { 1765, 10, -4 }, { 5821, 10, -4 }, { 8642, 10, -4 }, { 20568, 10, -4 }, { 3091, 10, -4 }, { -13007, 10, -4 }, { 2284, 10, -4 }, { -11935, 10, -4 }, { -12501, 10, -4 }, { 29942, 10, -4 }, { -37311, 10, -4 }, { -2981, 10, -3 }, { -28523, 10, -4 }, { 2379, 10, -4 }, { 16644, 10, -4 }, { 8711, 10, -4 }, { 30018, 10, -4 }, { 6763, 10, -4 }, { 8124, 10, -4 }, { -7633, 10, -4 }, { 18534, 10, -4 } }, z { { -665, 10, -3 }, { -1233, 10, -4 }, { 11453, 10, -4 }, { 511, 10, -4 }, { -6167, 10, -4 }, { 539, 10, -4 }, { -1622, 10, -4 }, { -3991, 10, -4 }, { -4216, 10, -4 }, { -1429, 10, -4 }, { 2866, 10, -4 }, { -3191, 10, -4 }, { -103, 10, -3 }, { 2585, 10, -4 }, { 1717, 10, -4 }, { 5291, 10, -4 }, { 3227, 10, -4 }, { 1337, 10, -4 }, { 3, 10, -4 }, { -10978, 10, -4 }, { -13602, 10, -4 }, { -3035, 10, -4 }, { 4533, 10, -4 }, { -2501, 10, -4 }, { 2137, 10, -4 }, { -5269, 10, -4 }, { 12477, 10, -4 }, { 15679, 10, -4 }, { 5415, 10, -4 }, { 5061, 10, -4 }, { 168, 10, -3 }, { -1025, 10, -3 }, { 6235, 10, -4 }, { 72, 10, -4 }, { -911, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395BEBE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599363, 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 { 35546, 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 { "10411042 1 17906170655573593302", "10493431 412 18338796852773636960", "10967382 1 18409726270877711774", "11471102 20 18409727361551556604", "11578080 2 13552915172687573333", "12011746 2 18335428945646901534", "12107183 9 17693664714841652201", "12236239 1 17989486316866177389", "12390115 104 17979370968768154320", "12592029 89 18407758127514995170", "12644460 14 18334011662205426306", "13009979 54 17486494785075188306", "13140716 1 18264199387244578010", "13533116 47 18342175531841543667", "13583140 156 16299763482602779196", "14251717 144 18411136913709248211", "14252887 29 18041002812724501433", "14790565 3 18336837497357756268", "15196674 1 18338516451253855238", "15342168 16 18262802989680566877", "15475509 35 16588578700066628066", "16945 1 18336535063272027862", "19784866 9 18412262843680920697", "20157964 124 18410572860761615229", "204376 136 18337675320563411927", "20510252 161 17765998685619184322", "20645477 70 18336544919910904639", "21267235 1 18338519630189167174", "21452121 103 18337103480032975809", "21524375 3 18272934955139225204", "22182313 1 18041828507165209988", "23184049 59 18334858337418807180", "2334 1 17976253861940303646", "23402539 116 17988920119638145973", "23557571 272 16878221966214180733", "2748010 2 17977086978253187414", "335352 9 18411138044003143702", "33824 294 18407759218225756434", "350125 39 18338234847939958572", "3545911 37 18410014342813412673", "42630746 31 18412826876034717679", "4340502 62 18408609180086229203", "465052 167 17748826319458239936", "474 4 18411421747376914129", "5104073 3 18118671352650029512", "58807428 26 18263909081936556298", "59755656 215 18408606928816257190", "7364860 26 18341895148034647334", "8272917 22 18340771455313564567", "9999458 23 18187366549708862998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36344, 10, -2 }, { 1036, 10, -2 }, { 247, 10, -2 }, { 74, 10, -2 }, { 1597, 10, -2 }, { 133, 10, -2 }, { 5, 10, -2 }, { -359, 10, -2 }, { 154, 10, -2 }, { -267, 10, -2 }, { -1, 10, -2 }, { 21, 10, -2 }, { -9, 10, -2 }, { -27, 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 { 7704, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2023, 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, 15, 12, 3, 5, 13, 10, 9, 7, 11, 4, 6, 1, 8, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 0.62", "11 -0.15", "12 0.06", "13 -0.15", "14 0.3", "15 0.57", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.37", "23 0.15", "24 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.45", "4 -0.48", "5 -0.54", "6 0.12", "7 0.03", "8 0.12", "9 0.05" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 6 7 8 9 10 rings", "6 6 7 11 13 17 18 rings" } } }, count { heavy-atom 19, 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 6 } } }