PC-Compounds ::= { { id { id cid 57060110 }, 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 }, element { o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 9, 6, 8, 9, 5, 8, 28, 7, 24, 25, 10, 26, 27, 11, 12, 13, 29, 30, 31, 14, 32, 15, 33, 17, 34, 18, 35, 18, 36, 17, 19, 20, 37, 38, 21, 39, 22, 40, 23, 41, 23, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 9, lbottom 34, right 17, rtop 16, rbottom 37, 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 }, conformers { { x { { 32451, 10, -4 }, { 27283, 10, -4 }, { 32237, 10, -4 }, { 16021, 10, -4 }, { 9599, 10, -4 }, { 46696, 10, -4 }, { -4671, 10, -4 }, { 27313, 10, -4 }, { 23767, 10, -4 }, { 50031, 10, -4 }, { -14873, 10, -4 }, { -7726, 10, -4 }, { 9724, 10, -4 }, { -28132, 10, -4 }, { -20983, 10, -4 }, { -14438, 10, -4 }, { -23, 10, -3 }, { -31186, 10, -4 }, { -17978, 10, -4 }, { -24344, 10, -4 }, { -31429, 10, -4 }, { -37794, 10, -4 }, { -41336, 10, -4 }, { 10048, 10, -4 }, { 15148, 10, -4 }, { 50172, 10, -4 }, { 51818, 10, -4 }, { 1297, 10, -3 }, { 46815, 10, -4 }, { 4508, 10, -3 }, { 60826, 10, -4 }, { -12621, 10, -4 }, { 141, 10, -4 }, { 8198, 10, -4 }, { -36073, 10, -4 }, { -23361, 10, -4 }, { 1901, 10, -4 }, { -41506, 10, -4 }, { -10616, 10, -4 }, { -2177, 10, -3 }, { -34192, 10, -4 }, { -4551, 10, -3 }, { -51808, 10, -4 } }, y { { -18221, 10, -4 }, { 25624, 10, -4 }, { 4109, 10, -4 }, { -11649, 10, -4 }, { -24574, 10, -4 }, { 5525, 10, -4 }, { -23971, 10, -4 }, { -9325, 10, -4 }, { 15231, 10, -4 }, { 7361, 10, -4 }, { -21407, 10, -4 }, { -25978, 10, -4 }, { 13915, 10, -4 }, { -20849, 10, -4 }, { -2542, 10, -3 }, { 19461, 10, -4 }, { 20262, 10, -4 }, { -22856, 10, -4 }, { 15403, 10, -4 }, { 22762, 10, -4 }, { 14645, 10, -4 }, { 22005, 10, -4 }, { 17947, 10, -4 }, { -27899, 10, -4 }, { -32014, 10, -4 }, { 14259, 10, -4 }, { -3332, 10, -4 }, { -4594, 10, -4 }, { -1234, 10, -4 }, { 16245, 10, -4 }, { 8568, 10, -4 }, { -19792, 10, -4 }, { -27952, 10, -4 }, { 7534, 10, -4 }, { -18825, 10, -4 }, { -26959, 10, -4 }, { 26278, 10, -4 }, { -22397, 10, -4 }, { 12913, 10, -4 }, { 25927, 10, -4 }, { 11512, 10, -4 }, { 24566, 10, -4 }, { 17355, 10, -4 } }, z { { -6106, 10, -4 }, { 9184, 10, -4 }, { 1251, 10, -4 }, { 8545, 10, -4 }, { 9129, 10, -4 }, { -834, 10, -4 }, { 4503, 10, -4 }, { 746, 10, -4 }, { 3594, 10, -4 }, { -15495, 10, -4 }, { 13663, 10, -4 }, { -8957, 10, -4 }, { -1395, 10, -4 }, { 9364, 10, -4 }, { -13258, 10, -4 }, { 1152, 10, -4 }, { 4975, 10, -4 }, { -4098, 10, -4 }, { -11715, 10, -4 }, { 10398, 10, -4 }, { -15336, 10, -4 }, { 6779, 10, -4 }, { -6089, 10, -4 }, { 19568, 10, -4 }, { 3306, 10, -4 }, { 4785, 10, -4 }, { 3086, 10, -4 }, { 15167, 10, -4 }, { -21459, 10, -4 }, { -19558, 10, -4 }, { -16823, 10, -4 }, { 24171, 10, -4 }, { -16191, 10, -4 }, { -1002, 10, -3 }, { 1649, 10, -3 }, { -23742, 10, -4 }, { 13781, 10, -4 }, { -7451, 10, -4 }, { -19298, 10, -4 }, { 20476, 10, -4 }, { -25361, 10, -4 }, { 13979, 10, -4 }, { -8906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366AB0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605986, 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 { 25372, 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 { "104564 63 18336830917102991107", "10759866 29 17968095305125964306", "10871710 139 18335990868987334831", "1100329 8 18192424174173943226", "11014199 57 17547858906915347334", "11578080 2 17345178090235602568", "12156800 1 11142805819756976199", "12422481 6 18193305008116460763", "12553582 1 17689158232869290705", "12788726 201 18049150369795721880", "13122387 1 18121775028555287065", "13140716 1 18337100198904802320", "14123250 116 18341322306586563077", "14251751 93 18410014355250019330", "14363568 33 16891760574603468369", "14790565 3 18124323704967473240", "14931854 50 18338784663756399311", "16752209 62 18263636424021256242", "17138139 8 17983537984861680085", "17357779 13 18193832871548434958", "17492 54 18263065653406986989", "21197605 99 18411149039488732283", "21236236 1 18337673118136862536", "23558518 356 17971194961464508416", "23559900 14 18342736322043950768", "238 59 17467317077646254813", "3014063 31 18267294520950813231", "3052486 1 18334284405924996296", "469060 322 17095242557629203647", "5048184 11 18336825282195900949", "6438718 38 18343581854215749967", "7237137 82 18265067984351236228", "81228 2 18046057422301835985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45163, 10, -2 }, { 797, 10, -2 }, { 42, 10, -1 }, { 135, 10, -2 }, { 666, 10, -2 }, { 139, 10, -2 }, { 25, 10, -2 }, { -345, 10, -2 }, { 199, 10, -2 }, { -299, 10, -2 }, { -4, 10, -1 }, { -39, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 944852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 11, 149, 142, 164, 124, 59, 156, 150, 57, 157, 62, 8, 66, 128, 114, 165, 180, 168, 107, 46, 155, 178, 94, 36, 29, 4, 80, 96, 144, 184, 93, 24, 119, 21, 84, 173, 37, 67, 116, 166, 45, 63, 113, 58, 26, 75, 171, 112, 133, 134, 73, 145, 99, 25, 104, 64, 12, 74, 2, 111, 102, 17, 42, 90, 35, 158, 32, 60, 51, 44, 43, 98, 108, 28, 76, 148, 83, 138, 48, 92, 86, 174, 120, 176, 167, 70, 52, 182, 130, 85, 22, 68, 82, 181, 117, 146, 38, 103, 10, 139, 110, 79, 71, 175, 127, 41, 69, 135, 30, 50, 53, 39, 40, 7, 78, 72, 123, 170, 54, 95, 100, 56, 132, 97, 87, 141, 23, 121, 152, 115, 91, 61, 6, 14, 118, 122, 106, 5, 19, 177, 161, 15, 89, 162, 151, 65, 16, 136, 147, 105, 163, 159, 88, 126, 140, 169, 131, 154, 101, 31, 137, 81, 33, 125, 183, 13, 18, 77, 160, 109, 172, 3, 143, 47, 55, 49, 34, 9, 179, 27, 153, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "28 0.37", "3 -0.42", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.44", "6 0.3", "7 -0.14", "8 0.69", "9 0.62" } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "6 16 19 20 21 22 23 rings", "6 7 11 12 14 15 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }