PC-Compounds ::= { { id { id cid 123938 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 14, 28, 13, 15, 29, 16, 30, 15, 16, 12, 13, 23, 11, 26, 27, 10, 11, 17, 18, 13, 19, 20, 15, 21, 14, 16, 22, 24, 25 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 16, below 22, 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 }, conformers { { x { { -32282, 10, -4 }, { -3091, 10, -4 }, { 32999, 10, -4 }, { -32175, 10, -4 }, { 44155, 10, -4 }, { -49408, 10, -4 }, { -13917, 10, -4 }, { 46629, 10, -4 }, { 22378, 10, -4 }, { 10004, 10, -4 }, { 3529, 10, -3 }, { -27353, 10, -4 }, { -282, 10, -3 }, { -31016, 10, -4 }, { 38144, 10, -4 }, { -37539, 10, -4 }, { 23158, 10, -4 }, { 20997, 10, -4 }, { 9123, 10, -4 }, { 10748, 10, -4 }, { 34841, 10, -4 }, { -27619, 10, -4 }, { -1261, 10, -3 }, { -23602, 10, -4 }, { -40721, 10, -4 }, { 45218, 10, -4 }, { 46958, 10, -4 }, { -1958, 10, -3 }, { 34759, 10, -4 }, { -38899, 10, -4 } }, y { { -22351, 10, -4 }, { 16771, 10, -4 }, { -16999, 10, -4 }, { -2452, 10, -4 }, { -1334, 10, -3 }, { 501, 10, -3 }, { 999, 10, -4 }, { 13232, 10, -4 }, { 10201, 10, -4 }, { 2803, 10, -4 }, { 572, 10, -3 }, { 3762, 10, -4 }, { 7822, 10, -4 }, { -4432, 10, -4 }, { -8959, 10, -4 }, { 2213, 10, -4 }, { 8628, 10, -4 }, { 20993, 10, -4 }, { 4044, 10, -4 }, { -7911, 10, -4 }, { 7446, 10, -4 }, { 14391, 10, -4 }, { -6401, 10, -4 }, { -2935, 10, -4 }, { -1171, 10, -4 }, { 23188, 10, -4 }, { 12161, 10, -4 }, { -24101, 10, -4 }, { -26478, 10, -4 }, { -3313, 10, -4 } }, z { { -12486, 10, -4 }, { -11877, 10, -4 }, { 11818, 10, -4 }, { 19468, 10, -4 }, { -7579, 10, -4 }, { 6766, 10, -4 }, { 1298, 10, -4 }, { -684, 10, -4 }, { -218, 10, -3 }, { 2945, 10, -4 }, { 4757, 10, -4 }, { -3232, 10, -4 }, { -3472, 10, -4 }, { -15632, 10, -4 }, { 215, 10, -3 }, { 7939, 10, -4 }, { -13028, 10, -4 }, { -694, 10, -4 }, { 13802, 10, -4 }, { 77, 10, -3 }, { 15564, 10, -4 }, { -5967, 10, -4 }, { 8138, 10, -4 }, { -23553, 10, -4 }, { -19522, 10, -4 }, { 1002, 10, -4 }, { -10821, 10, -4 }, { -8552, 10, -4 }, { 10008, 10, -4 }, { 26558, 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 "0001E42200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 195074, 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 { 50866, 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 { "10680689 15 18334572443052637421", "12032990 46 17749113278871005216", "12186901 62 14345786150593177863", "13167823 11 18271805756565851319", "13296908 3 17603583036531091864", "13533116 47 16128102126847981047", "13583140 156 15123500415421704126", "13675066 3 18333452045104577589", "13760787 19 17917432055290406420", "14252887 29 18113901567897523344", "14386348 63 17531251659760546369", "15239191 94 18411410683841787974", "15537594 2 18334861593399974702", "18186145 218 16008745822852151676", "19026448 5 17846495963007509716", "19422 9 18130503127849927598", "1986462 14 14923937947073651533", "20281475 54 18342733044244951444", "20432913 95 18408323297802932576", "20645477 70 18336255769901502206", "20871999 31 14273451492451878159", "22094290 60 14273452587489197021", "22485316 2 18412821404235839492", "22926399 37 9943806673495858019", "23503953 91 18060411409163192818", "23503958 8 17988637558003307519", "235170 7 15285636564817602026", "23557571 272 14996281401160358743", "23559900 14 16486710116221753332", "300161 21 18131061649808390408", "351380 180 13182737009411166459", "4175511 318 14345779553381148871", "474 4 10519693506204058522", "573450 72 17632291281159005447", "633830 44 17894630348693661388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 1048, 10, -2 }, { 172, 10, -2 }, { 132, 10, -2 }, { 371, 10, -2 }, { 114, 10, -2 }, { -26, 10, -2 }, { 156, 10, -2 }, { -146, 10, -2 }, { -21, 10, -2 }, { 34, 10, -2 }, { -89, 10, -2 }, { 3, 10, -2 }, { -133, 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 { 559983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 22, 83, 117, 24, 63, 132, 145, 7, 141, 49, 146, 187, 71, 12, 67, 171, 34, 69, 33, 94, 106, 140, 27, 153, 175, 122, 55, 190, 103, 47, 40, 173, 19, 121, 82, 11, 4, 96, 180, 189, 15, 14, 144, 177, 123, 97, 59, 135, 154, 183, 85, 109, 68, 151, 188, 61, 162, 32, 182, 21, 29, 168, 163, 156, 88, 92, 179, 126, 158, 2, 77, 125, 111, 155, 65, 113, 150, 186, 3, 90, 98, 42, 16, 157, 79, 147, 46, 184, 101, 108, 81, 20, 74, 112, 142, 152, 48, 64, 80, 99, 18, 107, 36, 91, 118, 45, 57, 172, 8, 167, 54, 62, 164, 120, 127, 66, 170, 31, 114, 104, 25, 148, 60, 43, 160, 53, 23, 10, 41, 89, 35, 166, 143, 165, 139, 119, 136, 128, 28, 5, 161, 169, 110, 100, 138, 58, 116, 133, 181, 78, 76, 56, 124, 30, 176, 9, 185, 73, 39, 134, 17, 37, 72, 102, 95, 75, 51, 44, 52, 6, 129, 50, 38, 105, 174, 115, 87, 84, 93, 178, 131, 149, 86, 159, 70, 130, 26, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.41", "10 0.06", "11 0.33", "12 0.36", "13 0.57", "14 0.23", "15 0.66", "16 0.66", "2 -0.57", "23 0.37", "26 0.36", "27 0.36", "28 0.18", "29 0.5", "3 -0.65", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.99" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 15 anion", "3 4 6 16 anion" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }