PC-Compounds ::= { { id { id cid 51692889 }, 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, 55 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 45, 14, 47, 15, 48, 20, 52, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 35, 36, 17, 37, 15, 17, 38, 18, 39, 20, 40, 41, 42, 19, 43, 44, 21, 46, 22, 49, 23, 50, 51, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 15, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 37, right 17, rtop 42, rbottom 14, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 46, right 21, rtop 22, rbottom 49, parity same, 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, 54, 55 }, conformers { { x { { -46655, 10, -4 }, { -438, 10, -2 }, { -18248, 10, -4 }, { 66196, 10, -4 }, { 59652, 10, -4 }, { -435, 10, -3 }, { -15143, 10, -4 }, { 8803, 10, -4 }, { -28542, 10, -4 }, { 19929, 10, -4 }, { -34734, 10, -4 }, { 33481, 10, -4 }, { -38274, 10, -4 }, { -36844, 10, -4 }, { -24684, 10, -4 }, { 44295, 10, -4 }, { -33633, 10, -4 }, { -14212, 10, -4 }, { -5129, 10, -4 }, { 57291, 10, -4 }, { 8213, 10, -4 }, { 15703, 10, -4 }, { 30684, 10, -4 }, { -274, 10, -3 }, { -7515, 10, -4 }, { -16641, 10, -4 }, { -1167, 10, -3 }, { 1223, 10, -3 }, { 707, 10, -3 }, { -3567, 10, -3 }, { -27237, 10, -4 }, { 16486, 10, -4 }, { 21462, 10, -4 }, { -27981, 10, -4 }, { 31911, 10, -4 }, { 37139, 10, -4 }, { -4502, 10, -3 }, { -43548, 10, -4 }, { -28689, 10, -4 }, { 46432, 10, -4 }, { 40675, 10, -4 }, { -27031, 10, -4 }, { -19383, 10, -4 }, { -8522, 10, -4 }, { -50272, 10, -4 }, { -9734, 10, -4 }, { -51562, 10, -4 }, { -11279, 10, -4 }, { 13887, 10, -4 }, { 12374, 10, -4 }, { 13853, 10, -4 }, { 74597, 10, -4 }, { 33091, 10, -4 }, { 35972, 10, -4 }, { 34574, 10, -4 } }, y { { 29176, 10, -4 }, { -23186, 10, -4 }, { -17153, 10, -4 }, { 2211, 10, -4 }, { 6785, 10, -4 }, { 26199, 10, -4 }, { 2915, 10, -3 }, { 22122, 10, -4 }, { 33399, 10, -4 }, { 18736, 10, -4 }, { 2341, 10, -3 }, { 14826, 10, -4 }, { 10239, 10, -4 }, { -15163, 10, -4 }, { -23431, 10, -4 }, { 10923, 10, -4 }, { -1558, 10, -4 }, { -26812, 10, -4 }, { -38351, 10, -4 }, { 6658, 10, -4 }, { -37284, 10, -4 }, { -2445, 10, -3 }, { -26448, 10, -4 }, { 3505, 10, -3 }, { 18052, 10, -4 }, { 20319, 10, -4 }, { 37167, 10, -4 }, { 30249, 10, -4 }, { 13411, 10, -4 }, { 35442, 10, -4 }, { 43024, 10, -4 }, { 10499, 10, -4 }, { 27341, 10, -4 }, { 22013, 10, -4 }, { 6468, 10, -4 }, { 23166, 10, -4 }, { 10444, 10, -4 }, { -13917, 10, -4 }, { -32945, 10, -4 }, { 19479, 10, -4 }, { 2672, 10, -4 }, { -1531, 10, -4 }, { -29503, 10, -4 }, { -1773, 10, -3 }, { 2293, 10, -3 }, { -48069, 10, -4 }, { -18137, 10, -4 }, { -23137, 10, -4 }, { -4627, 10, -3 }, { -16974, 10, -4 }, { -20554, 10, -4 }, { -723, 10, -4 }, { -30222, 10, -4 }, { -16993, 10, -4 }, { -33569, 10, -4 } }, z { { 11189, 10, -4 }, { 7825, 10, -4 }, { -17517, 10, -4 }, { 10392, 10, -4 }, { -10859, 10, -4 }, { 25, 10, -3 }, { -102, 10, -2 }, { -6423, 10, -4 }, { -4092, 10, -4 }, { 3541, 10, -4 }, { 5792, 10, -4 }, { -2508, 10, -4 }, { -548, 10, -4 }, { -1778, 10, -4 }, { -6413, 10, -4 }, { 7571, 10, -4 }, { 3881, 10, -4 }, { 4325, 10, -4 }, { 1185, 10, -4 }, { 1141, 10, -4 }, { 29, 10, -3 }, { 2311, 10, -4 }, { 647, 10, -4 }, { 6516, 10, -4 }, { 6843, 10, -4 }, { -16528, 10, -4 }, { -16834, 10, -4 }, { -12946, 10, -4 }, { -12864, 10, -4 }, { -12194, 10, -4 }, { 1035, 10, -4 }, { 9926, 10, -4 }, { 10175, 10, -4 }, { 14299, 10, -4 }, { -9448, 10, -4 }, { -8634, 10, -4 }, { -9069, 10, -4 }, { -10378, 10, -4 }, { -10186, 10, -4 }, { 14075, 10, -4 }, { 13796, 10, -4 }, { 12535, 10, -4 }, { 13623, 10, -4 }, { 6574, 10, -4 }, { 17712, 10, -4 }, { -378, 10, -4 }, { 108, 10, -2 }, { -20699, 10, -4 }, { -2012, 10, -4 }, { -4982, 10, -4 }, { 12387, 10, -4 }, { 6262, 10, -4 }, { -9351, 10, -4 }, { 2002, 10, -4 }, { 8005, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0314C55900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 192168, 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 { 50807, 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 { "10670039 82 18410289233774291042", "10939801 23 18191582172301769904", "11014199 57 17834113422138292762", "11200772 71 17971774400346103420", "11513181 2 18130503037724985982", "11756154 5 17898853723296077114", "12038231 1 18410010992470071871", "13122387 1 18050001095664091471", "14251757 5 18264498462976344148", "144659 178 18335991943151561812", "14647877 51 18196936578785080542", "14866123 147 18411133662419128626", "15927050 60 18269272362165263317", "16719943 64 18409165523931497874", "20771845 165 17536586301612548613", "21796203 349 16827879511802456458", "238918 7 18202285827381687694", "3052486 1 18335993038372951284", "338550 245 18334862688985458852", "602551 16 18411697716754554216", "6433294 58 18050005485236634652", "9543594 6 18338238163649189686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1172, 10, -2 }, { 589, 10, -2 }, { 1, 10, 0 }, { 1662, 10, -2 }, { 274, 10, -2 }, { 15, 10, -2 }, { -504, 10, -2 }, { -212, 10, -2 }, { -384, 10, -2 }, { 12, 10, -2 }, { -11, 10, -2 }, { -15, 10, -2 }, { -44, 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 { 835885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2742, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 81, 51, 88, 57, 36, 115, 12, 73, 50, 25, 56, 75, 5, 77, 2, 47, 60, 30, 101, 103, 61, 113, 45, 104, 35, 87, 119, 79, 96, 106, 14, 82, 53, 58, 91, 78, 69, 17, 95, 9, 44, 100, 55, 65, 34, 16, 76, 84, 102, 70, 21, 98, 74, 120, 39, 20, 80, 85, 40, 7, 111, 26, 6, 15, 46, 38, 110, 19, 28, 37, 86, 33, 72, 48, 99, 24, 3, 118, 116, 4, 18, 94, 22, 43, 107, 31, 11, 105, 13, 41, 89, 29, 23, 92, 114, 97, 64, 83, 42, 52, 68, 32, 59, 62, 117, 27, 66, 8, 108, 109, 93, 112, 54, 49, 67, 63, 10, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "11 0.42", "13 -0.29", "14 0.42", "15 0.28", "16 0.06", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "22 0.14", "3 -0.68", "37 0.15", "4 -0.65", "42 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.57", "52 0.5" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }