PC-Compounds ::= { { id { id cid 65270293 }, 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 }, element { s, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 3, 10, 9, 10, 9, 10, 11, 12, 14, 33, 34, 7, 8, 9, 20, 8, 21, 22, 23, 24, 13, 25, 26, 14, 27, 28, 15, 16, 29, 30, 17, 31, 18, 32, 19, 35, 19, 36, 37 }, order { single, single, single, double, double, 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, single, double, single, double, 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, 36, 37 }, conformers { { x { { 15643, 10, -4 }, { 14482, 10, -4 }, { 29992, 10, -4 }, { -6629, 10, -4 }, { -19492, 10, -4 }, { 38353, 10, -4 }, { 45891, 10, -4 }, { 3613, 10, -3 }, { 27243, 10, -4 }, { 6979, 10, -4 }, { -1398, 10, -3 }, { -13723, 10, -4 }, { -19533, 10, -4 }, { -12537, 10, -4 }, { -32239, 10, -4 }, { -12019, 10, -4 }, { -37432, 10, -4 }, { -17211, 10, -4 }, { -29918, 10, -4 }, { 43919, 10, -4 }, { 56448, 10, -4 }, { 43182, 10, -4 }, { 26887, 10, -4 }, { 40131, 10, -4 }, { -22127, 10, -4 }, { -7631, 10, -4 }, { -24351, 10, -4 }, { -10428, 10, -4 }, { -2067, 10, -4 }, { -16909, 10, -4 }, { -38248, 10, -4 }, { -2151, 10, -4 }, { -15267, 10, -4 }, { -18252, 10, -4 }, { -47331, 10, -4 }, { -11369, 10, -4 }, { -33963, 10, -4 } }, y { { -19718, 10, -4 }, { -45, 10, -3 }, { -11439, 10, -4 }, { -11937, 10, -4 }, { -4654, 10, -3 }, { 7786, 10, -4 }, { 15486, 10, -4 }, { 2255, 10, -3 }, { -1856, 10, -4 }, { -979, 10, -3 }, { -3603, 10, -4 }, { -22814, 10, -4 }, { 8411, 10, -4 }, { -35567, 10, -4 }, { 7917, 10, -4 }, { 20141, 10, -4 }, { 19156, 10, -4 }, { 31379, 10, -4 }, { 30886, 10, -4 }, { 4502, 10, -4 }, { 17248, 10, -4 }, { 14336, 10, -4 }, { 26056, 10, -4 }, { 29057, 10, -4 }, { -9293, 10, -4 }, { -548, 10, -4 }, { -20234, 10, -4 }, { -24275, 10, -4 }, { -38384, 10, -4 }, { -34078, 10, -4 }, { -1121, 10, -4 }, { 20744, 10, -4 }, { -48296, 10, -4 }, { -55083, 10, -4 }, { 18778, 10, -4 }, { 4052, 10, -3 }, { 39639, 10, -4 } }, z { { 105, 10, -2 }, { -5916, 10, -4 }, { 8122, 10, -4 }, { -2996, 10, -4 }, { 2095, 10, -4 }, { -5245, 10, -4 }, { 5198, 10, -4 }, { -3747, 10, -4 }, { -726, 10, -4 }, { -496, 10, -4 }, { -12262, 10, -4 }, { 373, 10, -3 }, { -5386, 10, -4 }, { -4513, 10, -4 }, { 349, 10, -4 }, { -4692, 10, -4 }, { 6778, 10, -4 }, { 1736, 10, -4 }, { 7471, 10, -4 }, { -13952, 10, -4 }, { 3518, 10, -4 }, { 15623, 10, -4 }, { 686, 10, -4 }, { -1143, 10, -3 }, { -16939, 10, -4 }, { -20689, 10, -4 }, { 4645, 10, -4 }, { 14083, 10, -4 }, { -6035, 10, -4 }, { -1445, 10, -3 }, { -161, 10, -4 }, { -9189, 10, -4 }, { 11202, 10, -4 }, { -3323, 10, -4 }, { 11229, 10, -4 }, { 2257, 10, -4 }, { 12468, 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 "03E3F21500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369534, 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 { 30673, 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 17690843779937062558", "1100329 8 18121504828342436619", "12173636 292 18411980239180584725", "12788726 201 18270381915168491367", "13140716 1 18050848015822912681", "138480 1 17257936992073742607", "14026960 21 18192437368165822137", "14081887 123 18268137841789390336", "14123250 116 18410568509083992500", "14123255 52 18339644438689097860", "14178342 30 18336254752210290442", "14787075 74 18273494564146569617", "14955137 171 17688312287658347442", "1741750 31 18412823590595570306", "18785283 64 17977956682812801523", "20510252 161 18342178869041591067", "20671657 1 18263361391764729162", "21029758 11 17688306111168230582", "21041028 32 17762904663903660351", "21524375 3 18057313999097962239", "21731228 192 18265053526884259683", "21864079 5 18269553832187961172", "22182937 141 18342181097971752032", "23419403 2 15942050770466376777", "23557571 272 18198354042308922446", "23558518 356 18261678177044105794", "23559900 14 17617377278202366841", "2637199 183 18266473005339204508", "283562 15 18046342208993769858", "3091708 16 9053636574447813151", "474 4 18123748647737848201", "633830 44 18057605348252303765", "6442390 28 18269008517791802323", "6443956 14 17473259259400126183", "7097593 13 17539967273960024403", "7364860 26 17475514976297955263", "7399639 24 17770784821391449894", "7808743 9 18410857707098372800", "81228 2 18115595987750218767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 71, 10, -1 }, { 491, 10, -2 }, { 95, 10, -2 }, { 513, 10, -2 }, { 445, 10, -2 }, { -1, 10, -2 }, { -64, 10, -1 }, { -103, 10, -2 }, { -352, 10, -2 }, { -57, 10, -2 }, { -1, 10, -2 }, { 4, 10, -2 }, { -95, 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 { 771689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2177, 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 { 1, 79, 104, 121, 46, 42, 55, 125, 118, 53, 72, 114, 132, 10, 67, 9, 94, 54, 106, 32, 49, 109, 36, 127, 129, 51, 105, 64, 117, 110, 50, 113, 119, 70, 22, 78, 74, 26, 108, 63, 102, 87, 112, 101, 130, 96, 124, 107, 88, 65, 122, 59, 17, 18, 92, 100, 68, 86, 103, 69, 48, 35, 75, 90, 111, 98, 120, 66, 47, 60, 28, 15, 62, 115, 38, 8, 19, 33, 126, 56, 7, 45, 123, 84, 80, 43, 16, 91, 76, 128, 73, 116, 41, 11, 82, 2, 71, 77, 83, 57, 34, 5, 25, 39, 31, 12, 13, 99, 30, 95, 131, 93, 52, 4, 29, 21, 27, 58, 24, 23, 6, 20, 85, 37, 40, 14, 44, 3, 61, 89, 81, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 0.18", "10 0.46", "11 0.51", "12 0.37", "13 -0.14", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "3 -0.51", "31 0.15", "32 0.15", "33 0.36", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "4 -0.82", "5 -0.99", "6 -0.01", "7 -0.2", "8 -0.2", "9 0.43" } }, { 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 { 66, 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 { "6", "1 5 cation", "1 5 donor", "3 2 3 9 cation", "3 2 4 10 cation", "5 1 2 3 9 10 rings", "6 13 15 16 17 18 19 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 1 } } }