PC-Compounds ::= { { id { id cid 57983843 }, 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, 49 }, element { o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 6, 7, 4, 10, 22, 8, 11, 23, 9, 24, 25, 26, 27, 28, 29, 30, 31, 9, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 11, below 23, parity any, type tetrahedral }, planar { left 10, ltop 3, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, parity opposite, 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, 47, 48, 49 }, conformers { { x { { 86348, 10, -4 }, { -42519, 10, -4 }, { -33584, 10, -4 }, { -41989, 10, -4 }, { -49333, 10, -4 }, { -53364, 10, -4 }, { -34226, 10, -4 }, { -51495, 10, -4 }, { -54679, 10, -4 }, { -2155, 10, -3 }, { -33388, 10, -4 }, { -8889, 10, -4 }, { 3315, 10, -4 }, { 1613, 10, -4 }, { 15223, 10, -4 }, { 28469, 10, -4 }, { 39696, 10, -4 }, { 53505, 10, -4 }, { 55445, 10, -4 }, { 63454, 10, -4 }, { 77947, 10, -4 }, { -29946, 10, -4 }, { -48234, 10, -4 }, { -42303, 10, -4 }, { -57588, 10, -4 }, { -59185, 10, -4 }, { -60505, 10, -4 }, { -48812, 10, -4 }, { -26792, 10, -4 }, { -40666, 10, -4 }, { -2894, 10, -3 }, { -56122, 10, -4 }, { -6153, 10, -3 }, { -23545, 10, -4 }, { -27642, 10, -4 }, { -39695, 10, -4 }, { -2641, 10, -3 }, { -7375, 10, -4 }, { -3728, 10, -4 }, { -4059, 10, -4 }, { 11031, 10, -4 }, { 15236, 10, -4 }, { 29139, 10, -4 }, { 38653, 10, -4 }, { 50725, 10, -4 }, { 51017, 10, -4 }, { 65896, 10, -4 }, { 61198, 10, -4 }, { 80927, 10, -4 } }, y { { 6137, 10, -4 }, { 12887, 10, -4 }, { 2171, 10, -4 }, { -10321, 10, -4 }, { 6613, 10, -4 }, { 18141, 10, -4 }, { 25147, 10, -4 }, { -14792, 10, -4 }, { -7241, 10, -4 }, { -1578, 10, -4 }, { -22042, 10, -4 }, { 536, 10, -4 }, { -2788, 10, -4 }, { -9279, 10, -4 }, { 136, 10, -4 }, { -2225, 10, -4 }, { 1132, 10, -4 }, { -811, 10, -4 }, { -724, 10, -3 }, { 3256, 10, -4 }, { 2162, 10, -4 }, { 6661, 10, -4 }, { -745, 10, -3 }, { 613, 10, -3 }, { 13052, 10, -4 }, { 26211, 10, -4 }, { 10402, 10, -4 }, { 22162, 10, -4 }, { 22573, 10, -4 }, { 32887, 10, -4 }, { 29589, 10, -4 }, { -24576, 10, -4 }, { -11215, 10, -4 }, { -6294, 10, -4 }, { -26636, 10, -4 }, { -29889, 10, -4 }, { -1877, 10, -3 }, { 5245, 10, -4 }, { -18799, 10, -4 }, { -273, 10, -3 }, { -11499, 10, -4 }, { 4842, 10, -4 }, { -6881, 10, -4 }, { 5801, 10, -4 }, { -1204, 10, -4 }, { -17263, 10, -4 }, { -8436, 10, -4 }, { 7823, 10, -4 }, { -2362, 10, -4 } }, z { { 11109, 10, -4 }, { 152, 10, -4 }, { 7301, 10, -4 }, { 11409, 10, -4 }, { -12317, 10, -4 }, { 9885, 10, -4 }, { -4269, 10, -4 }, { 561, 10, -4 }, { -10046, 10, -4 }, { -991, 10, -4 }, { 16302, 10, -4 }, { 2951, 10, -4 }, { -4465, 10, -4 }, { -17974, 10, -4 }, { 1199, 10, -4 }, { -4239, 10, -4 }, { 2355, 10, -4 }, { -2221, 10, -4 }, { -15715, 10, -4 }, { 5907, 10, -4 }, { 3107, 10, -4 }, { 16666, 10, -4 }, { 19982, 10, -4 }, { -20729, 10, -4 }, { -15609, 10, -4 }, { 528, 10, -3 }, { 12847, 10, -4 }, { 19007, 10, -4 }, { -11887, 10, -4 }, { -8604, 10, -4 }, { 424, 10, -3 }, { 1559, 10, -4 }, { -1748, 10, -3 }, { -10571, 10, -4 }, { 8186, 10, -4 }, { 20641, 10, -4 }, { 24085, 10, -4 }, { 12657, 10, -4 }, { -17006, 10, -4 }, { -24685, 10, -4 }, { -2303, 10, -3 }, { 1104, 10, -3 }, { -13994, 10, -4 }, { 12153, 10, -4 }, { -2355, 10, -3 }, { -15857, 10, -4 }, { -18609, 10, -4 }, { 15524, 10, -4 }, { -6442, 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 "0374C36300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45228, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10 15 18342735252617679904", "10291535 26 18059583434612296553", "11089746 13 17675924309217420404", "11315181 36 18040436620255374769", "12091667 2 18201999936518842862", "12616971 3 15574721317813132078", "13403585 85 18409166610463453488", "13631057 29 18041281079878191803", "14251764 18 17385445436767539868", "15183329 4 17167866348811033278", "15716309 27 16128661842274361670", "1577012 14 14620523298526701738", "17093844 174 17822006527547352520", "17844677 252 18335991942887505232", "17980427 23 18260841401397799469", "18927931 339 18336274504833677407", "19489759 90 18333731316905087473", "20567600 75 18272377434241004198", "21033648 29 17917981772317915368", "21150785 3 16343978131153591788", "220451 1 17530973466571541746", "22224240 67 17676481770946293218", "23081809 10 16443354204101625806", "23402539 116 18334576837226050933", "23522609 53 16444216148250812444", "23559900 14 18188205506940190977", "444769 64 14779544591383371336", "531348 171 18130225931040816007", "559249 180 16877942767333071603", "58260988 114 14779849195191618073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 2109, 10, -2 }, { 169, 10, -2 }, { 137, 10, -2 }, { 4346, 10, -2 }, { 33, 10, -2 }, { -24, 10, -2 }, { 278, 10, -2 }, { 35, 10, -1 }, { -367, 10, -2 }, { 36, 10, -2 }, { -28, 10, -2 }, { -38, 10, -2 }, { 108, 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 { 849115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2502, 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, 11, 2, 45, 107, 68, 53, 34, 5, 108, 24, 71, 28, 93, 94, 116, 81, 51, 13, 4, 87, 20, 85, 78, 55, 27, 25, 86, 117, 10, 63, 120, 79, 14, 17, 35, 18, 66, 105, 19, 73, 32, 52, 7, 59, 75, 49, 114, 12, 58, 30, 36, 50, 8, 111, 39, 100, 29, 102, 23, 38, 37, 56, 72, 22, 41, 9, 21, 33, 96, 119, 76, 98, 83, 67, 80, 84, 26, 6, 44, 103, 112, 54, 70, 57, 3, 106, 31, 46, 65, 40, 74, 47, 77, 60, 43, 61, 99, 113, 15, 69, 90, 64, 109, 91, 110, 104, 48, 97, 88, 121, 89, 16, 92, 62, 101, 42, 118, 82, 115, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.29", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "20 -0.14", "21 0.5", "3 0.14", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "4 0.14", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 0.14", "8 -0.29", "9 -0.29" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 6 7 hydrophobe", "6 2 3 4 5 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }