PC-Compounds ::= { { id { id cid 16738692 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 2, 8, 9, 10, 15, 16, 32, 17, 33, 18, 34, 19, 35, 20, 36, 21, 40, 22, 24, 23, 25, 24, 25, 16, 17, 26, 18, 27, 19, 28, 20, 29, 20, 30, 31, 22, 37, 38, 23, 39, 41, 42, 43, 44 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 16, above 3, top 15, bottom 18, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 19, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 20, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 17, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 11, top 21, bottom 23, below 39, 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 }, conformers { { x { { 137, 10, -3 }, { 6912, 10, -4 }, { 34451, 10, -4 }, { -948, 10, -4 }, { 47263, 10, -4 }, { 21366, 10, -4 }, { 39179, 10, -4 }, { -11177, 10, -4 }, { -5717, 10, -4 }, { 11778, 10, -4 }, { -1783, 10, -3 }, { -33712, 10, -4 }, { -28565, 10, -4 }, { -54534, 10, -4 }, { 12829, 10, -4 }, { 27042, 10, -4 }, { 12696, 10, -4 }, { 33844, 10, -4 }, { 20144, 10, -4 }, { 34125, 10, -4 }, { -21487, 10, -4 }, { -27833, 10, -4 }, { -39022, 10, -4 }, { -19549, 10, -4 }, { -42625, 10, -4 }, { 6885, 10, -4 }, { 27329, 10, -4 }, { 166, 10, -2 }, { 28728, 10, -4 }, { 14181, 10, -4 }, { 41218, 10, -4 }, { 34921, 10, -4 }, { -4868, 10, -4 }, { 46878, 10, -4 }, { 26782, 10, -4 }, { 33096, 10, -4 }, { -28939, 10, -4 }, { -17382, 10, -4 }, { -31717, 10, -4 }, { -8571, 10, -4 }, { -46978, 10, -4 }, { -43209, 10, -4 }, { -11265, 10, -4 }, { -37314, 10, -4 } }, y { { -27873, 10, -4 }, { -14673, 10, -4 }, { -10873, 10, -4 }, { 12728, 10, -4 }, { -948, 10, -4 }, { 30984, 10, -4 }, { 26165, 10, -4 }, { -22751, 10, -4 }, { -3645, 10, -3 }, { -35476, 10, -4 }, { 3533, 10, -4 }, { 9408, 10, -4 }, { 587, 10, -3 }, { 18432, 10, -4 }, { -4182, 10, -4 }, { -8314, 10, -4 }, { 8808, 10, -4 }, { 2867, 10, -4 }, { 20115, 10, -4 }, { 1602, 10, -3 }, { -15482, 10, -4 }, { -5684, 10, -4 }, { 2299, 10, -4 }, { 8435, 10, -4 }, { 17042, 10, -4 }, { -2859, 10, -4 }, { -17557, 10, -4 }, { 7227, 10, -4 }, { 4342, 10, -4 }, { 23937, 10, -4 }, { 15555, 10, -4 }, { -2804, 10, -4 }, { 14136, 10, -4 }, { -9237, 10, -4 }, { 27974, 10, -4 }, { 26963, 10, -4 }, { -22631, 10, -4 }, { -10168, 10, -4 }, { -1143, 10, -3 }, { -45639, 10, -4 }, { -444, 10, -3 }, { 9517, 10, -4 }, { 15345, 10, -4 }, { 21977, 10, -4 } }, z { { 3366, 10, -4 }, { 10817, 10, -4 }, { 11347, 10, -4 }, { 13055, 10, -4 }, { -11565, 10, -4 }, { 13304, 10, -4 }, { -9429, 10, -4 }, { -5502, 10, -4 }, { 15123, 10, -4 }, { -4344, 10, -4 }, { -13244, 10, -4 }, { 8848, 10, -4 }, { -33623, 10, -4 }, { 13433, 10, -4 }, { 3164, 10, -4 }, { -625, 10, -4 }, { 11263, 10, -4 }, { -8543, 10, -4 }, { 4086, 10, -4 }, { -699, 10, -4 }, { 957, 10, -4 }, { -8847, 10, -4 }, { -2286, 10, -4 }, { -25799, 10, -4 }, { 15743, 10, -4 }, { -5946, 10, -4 }, { -641, 10, -3 }, { 21376, 10, -4 }, { -18135, 10, -4 }, { -4287, 10, -4 }, { 7636, 10, -4 }, { 16707, 10, -4 }, { 4267, 10, -4 }, { -16635, 10, -4 }, { 20799, 10, -4 }, { -16973, 10, -4 }, { 4599, 10, -4 }, { 9592, 10, -4 }, { -17352, 10, -4 }, { 13221, 10, -4 }, { 1101, 10, -4 }, { -9395, 10, -4 }, { -27997, 10, -4 }, { 24028, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FF698400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400592, 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 { 76164, 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 { "10064457 181 18335997448903300899", "10165383 225 18188224129691273407", "10498660 4 17678435645130207015", "12160290 23 17903053866125111707", "12173636 292 18199746006791736477", "12633257 1 18336260158999356507", "128993 33 18187911902590454877", "13583140 156 16878488064838816720", "14251751 93 17632858625127857629", "14386348 128 18261662770326028109", "14468879 13 17314483995307945029", "151778 21 18261676990994542981", "18186145 218 18408879655334962876", "18219364 16 18115856434914805271", "18981168 100 17680113495742749502", "20465049 17 18200612305979699113", "20600515 1 18130206221651893458", "21041028 32 17691687783770261579", "21524375 3 18262222404586679131", "21864079 5 18201716292910845177", "22182937 141 18264776634627422843", "23419403 2 13919095661802518963", "23557571 272 17540253572280259018", "23559900 14 18341613755252827602", "238 59 17829568891446056103", "25 1 18411421691510872666", "2637199 183 18341902870016431003", "392239 28 14346374440226463885", "469060 322 16953096710826864275", "5252454 2 18188209900570181708", "633830 44 18272370875535623748", "81228 2 17610051643836805443", "9981440 41 16623736945969813512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44204, 10, -2 }, { 829, 10, -2 }, { 359, 10, -2 }, { 203, 10, -2 }, { 308, 10, -2 }, { 226, 10, -2 }, { -155, 10, -2 }, { -581, 10, -2 }, { 1, 10, -2 }, { -101, 10, -2 }, { 136, 10, -2 }, { 199, 10, -2 }, { -77, 10, -2 }, { -72, 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 { 87434, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2616, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 81, 68, 18, 67, 20, 17, 77, 103, 59, 56, 27, 28, 24, 90, 15, 51, 108, 107, 57, 54, 96, 10, 64, 99, 78, 5, 79, 76, 91, 83, 87, 8, 71, 72, 3, 95, 21, 30, 86, 97, 31, 75, 19, 98, 16, 45, 53, 2, 40, 44, 102, 47, 11, 82, 9, 13, 69, 62, 37, 32, 109, 73, 92, 50, 70, 12, 36, 66, 34, 23, 85, 52, 42, 100, 94, 7, 48, 41, 101, 105, 49, 63, 74, 61, 14, 55, 93, 29, 80, 43, 6, 106, 46, 22, 89, 25, 104, 60, 38, 58, 39, 35, 33, 4, 65, 88, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.51", "10 -0.7", "11 -0.43", "12 -0.43", "13 -0.57", "14 -0.57", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.55", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.66", "25 0.66", "3 -0.68", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.68", "40 0.5", "43 0.06", "44 0.06", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.55", "9 -0.77" } }, { 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 { 112, 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 { "15", "1 10 acceptor", "1 13 acceptor", "1 14 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 9 acceptor", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }