PC-Compounds ::= { { id { id cid 70680609 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 4, 12, 22, 16, 24, 18, 8, 10, 14, 8, 9, 11, 13, 12, 15, 11, 18, 30, 19, 16, 31, 17, 32, 20, 33, 17, 34, 23, 21, 35, 21, 36, 37, 38, 39, 40, 41, 42, 43, 25, 26, 27, 44, 28, 45, 29, 46, 29, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 6561, 10, -4 }, { -25292, 10, -4 }, { 5768, 10, -4 }, { -3358, 10, -4 }, { 39232, 10, -4 }, { 14952, 10, -4 }, { 15529, 10, -4 }, { 7235, 10, -4 }, { 11035, 10, -4 }, { 28008, 10, -4 }, { 28625, 10, -4 }, { 6749, 10, -4 }, { -6713, 10, -4 }, { 9659, 10, -4 }, { 11018, 10, -4 }, { -11857, 10, -4 }, { -3489, 10, -4 }, { 3894, 10, -3 }, { 2446, 10, -4 }, { 6715, 10, -4 }, { 2429, 10, -4 }, { 22614, 10, -4 }, { 5097, 10, -3 }, { -34036, 10, -4 }, { -44929, 10, -4 }, { -3207, 10, -3 }, { -53856, 10, -4 }, { -40997, 10, -4 }, { -5189, 10, -3 }, { 37557, 10, -4 }, { -12847, 10, -4 }, { 16135, 10, -4 }, { 14323, 10, -4 }, { -8003, 10, -4 }, { -859, 10, -4 }, { 6705, 10, -4 }, { -902, 10, -4 }, { 2315, 10, -3 }, { 23842, 10, -4 }, { 30301, 10, -4 }, { 5718, 10, -3 }, { 47457, 10, -4 }, { 56901, 10, -4 }, { -46508, 10, -4 }, { -23811, 10, -4 }, { -62338, 10, -4 }, { -39494, 10, -4 }, { -58847, 10, -4 } }, y { { 21407, 10, -4 }, { -23796, 10, -4 }, { 6908, 10, -4 }, { 2963, 10, -3 }, { -34736, 10, -4 }, { -18058, 10, -4 }, { 4058, 10, -4 }, { -6944, 10, -4 }, { 17348, 10, -4 }, { -13989, 10, -4 }, { -398, 10, -4 }, { 26073, 10, -4 }, { -8997, 10, -4 }, { -30902, 10, -4 }, { 21467, 10, -4 }, { -21393, 10, -4 }, { -32827, 10, -4 }, { -2261, 10, -3 }, { 38918, 10, -4 }, { 34313, 10, -4 }, { 43039, 10, -4 }, { 26107, 10, -4 }, { -17362, 10, -4 }, { -15094, 10, -4 }, { -10219, 10, -4 }, { -11083, 10, -4 }, { -1336, 10, -4 }, { -2197, 10, -4 }, { 2676, 10, -4 }, { 5691, 10, -4 }, { -475, 10, -4 }, { -39132, 10, -4 }, { 14807, 10, -4 }, { -42631, 10, -4 }, { 45952, 10, -4 }, { 37523, 10, -4 }, { 53047, 10, -4 }, { 23513, 10, -4 }, { 36884, 10, -4 }, { 20689, 10, -4 }, { -11117, 10, -4 }, { -11588, 10, -4 }, { -25791, 10, -4 }, { -13305, 10, -4 }, { -14893, 10, -4 }, { 2459, 10, -4 }, { 89, 10, -3 }, { 9587, 10, -4 } }, z { { -17849, 10, -4 }, { 8358, 10, -4 }, { -18657, 10, -4 }, { -24584, 10, -4 }, { 745, 10, -4 }, { 2336, 10, -4 }, { 6003, 10, -4 }, { 5571, 10, -4 }, { 9051, 10, -4 }, { 76, 10, -3 }, { 2973, 10, -4 }, { -951, 10, -4 }, { 765, 10, -3 }, { 107, 10, -3 }, { 22377, 10, -4 }, { 6438, 10, -4 }, { 3038, 10, -4 }, { -2617, 10, -4 }, { 2373, 10, -4 }, { 25702, 10, -4 }, { 157, 10, -2 }, { -23841, 10, -4 }, { -10596, 10, -4 }, { 2486, 10, -4 }, { 9706, 10, -4 }, { -10728, 10, -4 }, { 3713, 10, -4 }, { -16723, 10, -4 }, { -9502, 10, -4 }, { 2491, 10, -4 }, { 10389, 10, -4 }, { -1612, 10, -4 }, { 30316, 10, -4 }, { 2084, 10, -4 }, { -5217, 10, -4 }, { 36077, 10, -4 }, { 18289, 10, -4 }, { -34437, 10, -4 }, { -22608, 10, -4 }, { -18323, 10, -4 }, { -4126, 10, -4 }, { -19191, 10, -4 }, { -14256, 10, -4 }, { 20003, 10, -4 }, { -16678, 10, -4 }, { 9335, 10, -4 }, { -27027, 10, -4 }, { -14171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436802100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885417, 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 { 45791, 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 { "10165383 225 17542824200537845827", "10764073 3 17977060778689464520", "10930396 42 18123436520371292698", "11421498 54 12829481520183447695", "11582403 64 15980308264622961864", "11725454 13 15977225285458143144", "12156800 1 17553517715306012293", "12166972 35 18410580591507881211", "12422481 6 17826484929203594800", "12788726 201 18196089950320571538", "13134695 92 18272366490268473635", "13726171 33 16371842938098175973", "13965767 371 17757244326699791769", "14347329 18 16952232237252996103", "14955137 171 18341063960020090051", "150020 26 18262244438216696635", "151778 21 18117571836616372673", "15210252 30 18113901507335094484", "1601671 61 18261953067561203336", "17138139 8 16900977278295340413", "17357779 13 18336818689389199855", "17921350 177 16807538851810561325", "17980427 23 16917358038484780987", "20567600 299 18342729758842909297", "20600515 1 18339096916284564878", "20642791 239 17824006561311612022", "21641784 216 18117860806237338030", "21860390 5 17988076811077744405", "22149856 69 17616542092122643859", "23419403 2 18056449838983308072", "23536364 44 18123184593703688086", "23559900 14 18334287708971377731", "23929065 36 17911217440073176714", "283562 15 18195249914883932898", "350125 39 17546170061423559722", "469060 322 17898298195235851704", "5252454 2 17905064886325205395", "5265222 85 17178583537702907340", "6287921 2 18118962740242538119", "6443956 14 18412546496206024259", "6823239 73 17530959211791344741", "9981440 41 17335316708085629603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5722, 10, -1 }, { 796, 10, -2 }, { 545, 10, -2 }, { 207, 10, -2 }, { 896, 10, -2 }, { 297, 10, -2 }, { 57, 10, -2 }, { -596, 10, -2 }, { 208, 10, -2 }, { -439, 10, -2 }, { -138, 10, -2 }, { -37, 10, -2 }, { 254, 10, -2 }, { 69, 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 { 1257194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 44, 13, 33, 47, 27, 23, 35, 48, 45, 37, 46, 10, 4, 41, 31, 40, 43, 16, 42, 12, 26, 20, 36, 38, 29, 6, 22, 39, 24, 25, 32, 9, 2, 15, 18, 28, 21, 5, 17, 30, 11, 3, 7, 19, 14, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.2", "10 -0.24", "11 -0.15", "12 -0.01", "13 -0.11", "14 -0.18", "15 -0.15", "16 0.08", "17 -0.15", "18 0.59", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 0.11", "23 0.06", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 0.33", "7 -0.05", "8 -0.2", "9 0.05" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 7 8 10 11 rings", "6 24 25 26 27 28 29 rings", "6 6 8 13 14 16 17 rings", "6 9 12 15 19 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }