PC-Compounds ::= { { id { id cid 57694166 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20 }, aid2 { 17, 52, 17, 53, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 17, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 18, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 47, right 19, rtop 48, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -65364, 10, -4 }, { -58517, 10, -4 }, { -13726, 10, -4 }, { 1183, 10, -4 }, { -20208, 10, -4 }, { 7722, 10, -4 }, { -35054, 10, -4 }, { 22618, 10, -4 }, { -41921, 10, -4 }, { 18129, 10, -4 }, { 7661, 10, -4 }, { 30752, 10, -4 }, { 32718, 10, -4 }, { 8533, 10, -4 }, { 3812, 10, -3 }, { 46227, 10, -4 }, { -56191, 10, -4 }, { 3714, 10, -3 }, { 41778, 10, -4 }, { -1599, 10, -4 }, { -18789, 10, -4 }, { -1501, 10, -3 }, { 2483, 10, -4 }, { 6063, 10, -4 }, { -15028, 10, -4 }, { -19207, 10, -4 }, { 2525, 10, -4 }, { 6471, 10, -4 }, { -40213, 10, -4 }, { -36099, 10, -4 }, { 26571, 10, -4 }, { 2372, 10, -3 }, { -36755, 10, -4 }, { -41664, 10, -4 }, { 16647, 10, -4 }, { 16236, 10, -4 }, { -2307, 10, -4 }, { 8581, 10, -4 }, { 30541, 10, -4 }, { 39085, 10, -4 }, { 34544, 10, -4 }, { 6735, 10, -4 }, { 18486, 10, -4 }, { 38422, 10, -4 }, { 56732, 10, -4 }, { 45844, 10, -4 }, { 3649, 10, -3 }, { 42528, 10, -4 }, { 593, 10, -4 }, { -11781, 10, -4 }, { -1214, 10, -4 }, { -74295, 10, -4 }, { -67991, 10, -4 } }, y { { 358, 10, -4 }, { 9086, 10, -4 }, { -21981, 10, -4 }, { -21907, 10, -4 }, { -8461, 10, -4 }, { -35346, 10, -4 }, { -8456, 10, -4 }, { -35975, 10, -4 }, { 4796, 10, -4 }, { 34162, 10, -4 }, { 25784, 10, -4 }, { -2526, 10, -3 }, { 311, 10, -2 }, { 26519, 10, -4 }, { -1624, 10, -3 }, { -5575, 10, -4 }, { 4696, 10, -4 }, { 17335, 10, -4 }, { 8142, 10, -4 }, { 17221, 10, -4 }, { -29868, 10, -4 }, { -24333, 10, -4 }, { -19759, 10, -4 }, { -13818, 10, -4 }, { -51, 10, -3 }, { -6282, 10, -4 }, { -43384, 10, -4 }, { -37395, 10, -4 }, { -16572, 10, -4 }, { -10609, 10, -4 }, { -45732, 10, -4 }, { -35447, 10, -4 }, { 13078, 10, -4 }, { 6651, 10, -4 }, { 32866, 10, -4 }, { 4476, 10, -3 }, { 29076, 10, -4 }, { 1532, 10, -3 }, { -2502, 10, -3 }, { 38255, 10, -4 }, { 32947, 10, -4 }, { 36809, 10, -4 }, { 23642, 10, -4 }, { -16567, 10, -4 }, { -6842, 10, -4 }, { -6688, 10, -4 }, { 14901, 10, -4 }, { 10627, 10, -4 }, { 6792, 10, -4 }, { 19536, 10, -4 }, { 1825, 10, -3 }, { 762, 10, -4 }, { 8731, 10, -4 } }, z { { -5094, 10, -4 }, { 15295, 10, -4 }, { 1, 10, -1 }, { -2448, 10, -4 }, { -2055, 10, -4 }, { 9, 10, -2 }, { 1709, 10, -4 }, { -2631, 10, -4 }, { -1498, 10, -4 }, { 8159, 10, -4 }, { 724, 10, -4 }, { 4022, 10, -4 }, { 4572, 10, -4 }, { -14511, 10, -4 }, { -2632, 10, -4 }, { 4127, 10, -4 }, { 282, 10, -3 }, { 8586, 10, -4 }, { -14, 10, -4 }, { -21032, 10, -4 }, { -4694, 10, -4 }, { 11636, 10, -4 }, { -13123, 10, -4 }, { 3112, 10, -4 }, { 3437, 10, -4 }, { -12749, 10, -4 }, { -4459, 10, -4 }, { 11611, 10, -4 }, { -3578, 10, -4 }, { 1242, 10, -3 }, { 436, 10, -4 }, { -13533, 10, -4 }, { 3477, 10, -4 }, { -1229, 10, -3 }, { 18955, 10, -4 }, { 6035, 10, -4 }, { 3919, 10, -4 }, { 3897, 10, -4 }, { 14891, 10, -4 }, { 9933, 10, -4 }, { -607, 10, -3 }, { -17821, 10, -4 }, { -18027, 10, -4 }, { -13499, 10, -4 }, { 1249, 10, -4 }, { 15033, 10, -4 }, { 19163, 10, -4 }, { -10576, 10, -4 }, { -18566, 10, -4 }, { -17753, 10, -4 }, { -31922, 10, -4 }, { -916, 10, -4 }, { 1781, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037057D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 12421, 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 { 25418, 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 { "10708813 3 18200042733028822544", "11273773 38 18263368160775918156", "12633257 1 18338218475645568808", "12717326 135 15721619219922315917", "13075007 39 17822875163614171385", "13402501 40 18335135367589565710", "13422730 153 18269815649884900775", "13533116 47 18343581867290750873", "14251764 75 18195253432082184208", "14784336 7 17916575587921135121", "15003188 3 18342471330639655998", "15322687 12 18341610460047690858", "16760501 71 18411425025028025827", "18785283 64 18042703839165137735", "20621476 13 18411418440621341818", "21585483 110 18336537244741173557", "23558518 356 17901102241560068971", "3014063 31 18339078173278919204", "6443956 14 18410859880103638304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 119, 10, -1 }, { 516, 10, -2 }, { 116, 10, -2 }, { 2058, 10, -2 }, { 89, 10, -2 }, { -41, 10, -2 }, { -231, 10, -2 }, { 317, 10, -2 }, { -595, 10, -2 }, { 2, 10, -2 }, { 3, 10, -1 }, { -92, 10, -2 }, { 32, 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 { 739737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 36, 9, 28, 54, 72, 40, 51, 95, 93, 15, 20, 60, 22, 34, 23, 78, 41, 7, 67, 17, 11, 25, 81, 87, 8, 14, 77, 12, 13, 43, 30, 46, 56, 50, 53, 89, 52, 83, 71, 37, 2, 6, 42, 3, 63, 96, 16, 58, 49, 33, 92, 44, 75, 18, 91, 24, 64, 5, 85, 74, 70, 55, 88, 31, 48, 69, 47, 86, 79, 4, 45, 27, 10, 19, 80, 39, 61, 76, 82, 84, 38, 57, 59, 62, 73, 65, 94, 29, 35, 66, 26, 68, 32, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.45", "12 -0.29", "13 0.14", "15 -0.29", "16 0.28", "17 1.04", "18 -0.29", "19 -0.29", "2 -0.65", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "53 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 17 anion", "5 10 11 13 14 18 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }