PC-Compounds ::= { { id { id cid 70616229 }, 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, 51, 52, 53, 54 }, element { f, f, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 19, 19, 12, 48, 15, 49, 22, 26, 54, 28, 9, 12, 13, 19, 10, 14, 29, 11, 18, 30, 15, 16, 31, 17, 22, 15, 32, 33, 17, 34, 35, 36, 21, 23, 24, 37, 38, 20, 39, 40, 41, 21, 42, 43, 25, 26, 44, 45, 46, 27, 47, 28, 50, 51, 52, 28, 53 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 21, bottom 23, below 24, parity clockwise, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 29576, 10, -4 }, { 26628, 10, -4 }, { 27341, 10, -4 }, { -2441, 10, -4 }, { 49401, 10, -4 }, { 57749, 10, -4 }, { -63802, 10, -4 }, { 16842, 10, -4 }, { 7009, 10, -4 }, { -6468, 10, -4 }, { -13306, 10, -4 }, { 29101, 10, -4 }, { 10265, 10, -4 }, { 15412, 10, -4 }, { -3743, 10, -4 }, { -27781, 10, -4 }, { 29487, 10, -4 }, { -1544, 10, -3 }, { 20684, 10, -4 }, { -29399, 10, -4 }, { -35628, 10, -4 }, { 42009, 10, -4 }, { -27945, 10, -4 }, { -34546, 10, -4 }, { -47149, 10, -4 }, { 4534, 10, -3 }, { -46005, 10, -4 }, { -53191, 10, -4 }, { 4705, 10, -4 }, { -4756, 10, -4 }, { -14744, 10, -4 }, { 9146, 10, -4 }, { 16737, 10, -4 }, { 11551, 10, -4 }, { 15489, 10, -4 }, { -8085, 10, -4 }, { 36937, 10, -4 }, { 31721, 10, -4 }, { -10886, 10, -4 }, { -16241, 10, -4 }, { 12396, 10, -4 }, { -28918, 10, -4 }, { -3546, 10, -3 }, { -21504, 10, -4 }, { -38079, 10, -4 }, { -24754, 10, -4 }, { -29847, 10, -4 }, { 33986, 10, -4 }, { 3145, 10, -4 }, { -52387, 10, -4 }, { 37635, 10, -4 }, { 46238, 10, -4 }, { -50336, 10, -4 }, { 59281, 10, -4 } }, y { { -9311, 10, -4 }, { 12253, 10, -4 }, { 974, 10, -4 }, { -17724, 10, -4 }, { 2995, 10, -4 }, { -2004, 10, -3 }, { -5267, 10, -4 }, { 297, 10, -4 }, { 1154, 10, -3 }, { 10765, 10, -4 }, { -2934, 10, -4 }, { 4535, 10, -4 }, { -13132, 10, -4 }, { 24215, 10, -4 }, { -15014, 10, -4 }, { -4117, 10, -4 }, { 19934, 10, -4 }, { 22625, 10, -4 }, { 505, 10, -4 }, { 21598, 10, -4 }, { 8337, 10, -4 }, { -2007, 10, -4 }, { -4846, 10, -4 }, { -16831, 10, -4 }, { 7906, 10, -4 }, { -14996, 10, -4 }, { -17328, 10, -4 }, { -4932, 10, -4 }, { 10547, 10, -4 }, { 11374, 10, -4 }, { -2823, 10, -4 }, { -13858, 10, -4 }, { -21416, 10, -4 }, { 32218, 10, -4 }, { 28162, 10, -4 }, { -24, 10, -1 }, { 23639, 10, -4 }, { 24668, 10, -4 }, { 32039, 10, -4 }, { 23171, 10, -4 }, { -611, 10, -4 }, { 22717, 10, -4 }, { 29975, 10, -4 }, { 2685, 10, -4 }, { -3253, 10, -4 }, { -14631, 10, -4 }, { -2632, 10, -3 }, { 5707, 10, -4 }, { -25622, 10, -4 }, { 16937, 10, -4 }, { -22433, 10, -4 }, { -13378, 10, -4 }, { -26777, 10, -4 }, { -28453, 10, -4 } }, z { { -16956, 10, -4 }, { -1741, 10, -3 }, { 22398, 10, -4 }, { -16191, 10, -4 }, { -3658, 10, -4 }, { 7366, 10, -4 }, { 15393, 10, -4 }, { 168, 10, -4 }, { 4108, 10, -4 }, { -3219, 10, -4 }, { 236, 10, -4 }, { 8716, 10, -4 }, { 3936, 10, -4 }, { 2786, 10, -4 }, { -2308, 10, -4 }, { -5996, 10, -4 }, { 7431, 10, -4 }, { 759, 10, -4 }, { -14889, 10, -4 }, { -5258, 10, -4 }, { -1728, 10, -4 }, { 4806, 10, -4 }, { -21433, 10, -4 }, { -1077, 10, -4 }, { 5148, 10, -4 }, { 11832, 10, -4 }, { 5785, 10, -4 }, { 9253, 10, -4 }, { 14848, 10, -4 }, { -14022, 10, -4 }, { 11179, 10, -4 }, { 14823, 10, -4 }, { 846, 10, -4 }, { 9198, 10, -4 }, { -7421, 10, -4 }, { 2216, 10, -4 }, { 314, 10, -4 }, { 17067, 10, -4 }, { -2534, 10, -4 }, { 11698, 10, -4 }, { -2186, 10, -3 }, { -1615, 10, -3 }, { -1597, 10, -4 }, { -2607, 10, -3 }, { -25352, 10, -4 }, { -25182, 10, -4 }, { -3565, 10, -4 }, { 27694, 10, -4 }, { -17164, 10, -4 }, { 8098, 10, -4 }, { 9723, 10, -4 }, { 22599, 10, -4 }, { 8855, 10, -4 }, { 11996, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043584A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962153, 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 { 61005, 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 { "11135609 12 18262802860815515611", "12035758 1 17917700280794286042", "12166972 35 17821453443555790372", "12236239 1 17748829592212873548", "12403259 226 18337380621467410081", "12403259 415 18201995538689097160", "12422481 6 18202002097098610203", "12553582 1 18409448115974297357", "12596602 18 17676209069522345952", "12633257 1 17131824391458165810", "12788726 201 17775018893892775640", "13009979 54 18114466665055128356", "13140716 1 18270118053862548235", "13224815 77 18408320016806757325", "13583140 156 17751053951533096365", "13675066 3 17846780736824766547", "13726171 33 18267045936349300708", "14178342 30 18128543656411699601", "14341114 176 18187365432547971515", "14955137 171 18342177743559790624", "15196674 1 18411132567271182889", "15209289 33 18260543424634413203", "15238133 3 18337400339999583857", "15788980 27 18334570235491980111", "1601671 61 18343310270643381661", "16945 1 18339350946319585453", "17349148 13 18059569213263019466", "17980427 23 16916204694069524416", "1813 80 17531530992371704045", "200 152 13334732453864684225", "20261772 1 18271804657365200041", "20739085 24 18338524148231330305", "21033648 29 17560501924702750953", "21267235 1 18336831901404993050", "22182313 1 17987520303501258580", "23402539 116 17988063531381535796", "23503953 91 16988562437459216209", "23522609 53 18119843319722739957", "23559900 14 18338513036754634054", "296302 2 11671783779867170183", "312423 11 17822017509931891005", "335352 9 18339635651286094485", "350125 39 18407761430123455197", "392239 28 18336561486116782643", "465052 167 18334584563645395667", "5104073 3 18343017813377403673", "59755656 215 18335700481858864223", "7495541 125 18333735744631488313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53233, 10, -2 }, { 113, 10, -1 }, { 227, 10, -2 }, { 151, 10, -2 }, { 274, 10, -2 }, { 58, 10, -2 }, { 37, 10, -2 }, { -388, 10, -2 }, { -423, 10, -2 }, { -22, 10, -2 }, { -9, 10, -2 }, { -18, 10, -2 }, { -29, 10, -2 }, { -3, 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 { 1163373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "12 0.34", "15 0.28", "16 0.28", "19 0.68", "2 -0.34", "20 0.14", "21 -0.28", "22 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.68", "47 0.15", "48 0.4", "49 0.4", "5 -0.57", "50 0.15", "53 0.15", "54 0.4", "6 -0.68", "7 -0.57" } }, { 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 { 44, 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 { "12", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "5 8 9 12 14 17 rings", "6 10 11 16 18 20 21 rings", "6 16 21 24 25 27 28 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }