PC-Compounds ::= { { id { id cid 656568 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 18, 20, 8, 10, 11, 12, 16, 18, 14, 35, 15, 36, 17, 37, 19, 38, 13, 27, 45, 46, 20, 15, 17, 28, 16, 29, 19, 31, 18, 30, 32, 33, 34, 21, 22, 39, 40, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44 }, order { single, single, single, single, double, double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 15, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 15, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 18, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 17, bottom 3, below 32, parity counterclockwise, type tetrahedral }, planar { left 13, ltop -1, lbottom 8, right 20, rtop 1, rbottom 21, parity any, 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 }, conformers { { x { { 7377, 10, -4 }, { -15447, 10, -4 }, { 14301, 10, -4 }, { 53928, 10, -4 }, { 44952, 10, -4 }, { 3851, 10, -3 }, { 3298, 10, -4 }, { -17409, 10, -4 }, { -39177, 10, -4 }, { -30734, 10, -4 }, { -8238, 10, -4 }, { -10615, 10, -4 }, { -513, 10, -3 }, { 42717, 10, -4 }, { 36331, 10, -4 }, { 22837, 10, -4 }, { 32845, 10, -4 }, { 19447, 10, -4 }, { 15689, 10, -4 }, { -6694, 10, -4 }, { -19976, 10, -4 }, { -2508, 10, -3 }, { -33281, 10, -4 }, { -21563, 10, -4 }, { -38031, 10, -4 }, { -26312, 10, -4 }, { -34546, 10, -4 }, { 46617, 10, -4 }, { 35074, 10, -4 }, { 31554, 10, -4 }, { 2416, 10, -3 }, { 2079, 10, -3 }, { 13497, 10, -4 }, { 21513, 10, -4 }, { 57686, 10, -4 }, { 53524, 10, -4 }, { 32067, 10, -4 }, { 5176, 10, -4 }, { -27335, 10, -4 }, { -18973, 10, -4 }, { -36196, 10, -4 }, { -15195, 10, -4 }, { -4446, 10, -3 }, { -23529, 10, -4 }, { -35786, 10, -4 }, { -37339, 10, -4 } }, y { { -1113, 10, -4 }, { 35137, 10, -4 }, { -4254, 10, -4 }, { -12536, 10, -4 }, { -5649, 10, -4 }, { 1551, 10, -4 }, { -517, 10, -4 }, { 22474, 10, -4 }, { -37865, 10, -4 }, { 38462, 10, -4 }, { 30562, 10, -4 }, { 46434, 10, -4 }, { 17165, 10, -4 }, { -421, 10, -3 }, { -8835, 10, -4 }, { -1932, 10, -4 }, { -5159, 10, -4 }, { 1323, 10, -4 }, { -7247, 10, -4 }, { 7109, 10, -4 }, { 1372, 10, -4 }, { -9064, 10, -4 }, { -5317, 10, -4 }, { -22381, 10, -4 }, { -15021, 10, -4 }, { -32085, 10, -4 }, { -28405, 10, -4 }, { 5993, 10, -4 }, { -19734, 10, -4 }, { -15731, 10, -4 }, { 8908, 10, -4 }, { 12146, 10, -4 }, { -17925, 10, -4 }, { -5696, 10, -4 }, { -9412, 10, -4 }, { -9898, 10, -4 }, { 976, 10, -4 }, { 8956, 10, -4 }, { 9427, 10, -4 }, { -2901, 10, -4 }, { 5032, 10, -4 }, { -25395, 10, -4 }, { -12097, 10, -4 }, { -42477, 10, -4 }, { -46558, 10, -4 }, { 38849, 10, -4 } }, z { { 23366, 10, -4 }, { -5482, 10, -4 }, { -2256, 10, -4 }, { 4815, 10, -4 }, { -22204, 10, -4 }, { 24716, 10, -4 }, { -27137, 10, -4 }, { 4628, 10, -4 }, { -14429, 10, -4 }, { -10066, 10, -4 }, { -17214, 10, -4 }, { 2232, 10, -4 }, { 8623, 10, -4 }, { 1789, 10, -4 }, { -11314, 10, -4 }, { -13466, 10, -4 }, { 13465, 10, -4 }, { 9834, 10, -4 }, { -25849, 10, -4 }, { 16652, 10, -4 }, { 21276, 10, -4 }, { 11776, 10, -4 }, { 1196, 10, -4 }, { 13655, 10, -4 }, { -7627, 10, -4 }, { 483, 10, -3 }, { -5809, 10, -4 }, { 757, 10, -4 }, { -11133, 10, -4 }, { 16137, 10, -4 }, { -14669, 10, -4 }, { 8632, 10, -4 }, { -24833, 10, -4 }, { -3498, 10, -3 }, { 13224, 10, -4 }, { -20463, 10, -4 }, { 31977, 10, -4 }, { -28276, 10, -4 }, { 22391, 10, -4 }, { 31337, 10, -4 }, { -305, 10, -4 }, { 21923, 10, -4 }, { -15884, 10, -4 }, { 6359, 10, -4 }, { -11682, 10, -4 }, { -2756, 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 "000A04B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578132, 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 { 86355, 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 { "11244481 83 17756970574115892767", "11477941 20 18048635674586050364", "11582403 64 16331808607017862664", "12156800 1 16406406086154405807", "12160290 23 18264497195665749193", "12363563 72 18199192969438887491", "12539773 59 17531541901129407375", "12553582 1 18262811764467538259", "12633257 1 16270270113742968906", "12788726 201 18260838068249995445", "133893 2 17690580984009882457", "13583140 156 18129646497361537290", "13681431 1 18051416467982569553", "14004458 79 18336256895151200889", "14863182 85 16980395479884012243", "1813 80 18268158732716254355", "20600515 1 18269268135511204051", "22620623 9 18411978027377993801", "23419403 2 17773854545649364297", "23557571 272 18343298141698254592", "23598288 3 17677636188671311337", "238 59 16700032835347153484", "24893989 43 16542906194663059461", "26353 1 18263084477874455829", "35225 105 17972574629424208821", "4280585 95 18266730454020935290", "5262128 65 17977380861395840555", "57100710 210 18411697673593553442", "57527293 21 18272938249706267386", "6438718 38 17825130128481597784", "7471813 234 18113621226755041308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49967, 10, -2 }, { 824, 10, -2 }, { 444, 10, -2 }, { 262, 10, -2 }, { 652, 10, -2 }, { 534, 10, -2 }, { -38, 10, -2 }, { -668, 10, -2 }, { -117, 10, -2 }, { -678, 10, -2 }, { -167, 10, -2 }, { 147, 10, -2 }, { -3, 10, -1 }, { 5, 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 { 1009581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 98, 121, 114, 116, 69, 100, 13, 110, 18, 61, 128, 134, 90, 14, 11, 72, 8, 132, 44, 123, 23, 88, 58, 140, 34, 89, 95, 12, 133, 81, 108, 45, 70, 136, 41, 52, 112, 3, 117, 56, 27, 115, 83, 16, 78, 43, 131, 62, 63, 113, 92, 6, 4, 31, 2, 79, 102, 125, 129, 111, 59, 135, 10, 139, 25, 71, 76, 106, 74, 126, 68, 75, 60, 80, 5, 138, 124, 93, 73, 64, 36, 20, 118, 21, 91, 109, 29, 85, 101, 107, 104, 103, 94, 33, 19, 32, 87, 84, 54, 96, 55, 46, 77, 65, 40, 22, 24, 53, 15, 17, 9, 57, 122, 7, 99, 51, 49, 82, 37, 48, 26, 105, 38, 66, 97, 39, 30, 120, 86, 28, 137, 127, 130, 67, 35, 50, 42, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.37", "10 -0.68", "11 -0.65", "12 -0.65", "13 -0.51", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.51", "19 0.28", "2 1.67", "20 0.53", "21 0.2", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.56", "35 0.4", "36 0.4", "37 0.4", "38 0.4", "4 -0.68", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.5", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.12", "9 -0.53" } }, { 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 { 82, 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 3 acceptor", "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 donor", "4 2 10 11 12 anion", "6 22 23 24 25 26 27 rings", "6 3 14 15 16 17 18 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }