PC-Compounds ::= { { id { id cid 9485946 }, 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, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 10, 12, 27, 11, 18, 26, 28, 9, 11, 12, 12, 19, 28, 45, 46, 15, 29, 30, 11, 13, 14, 31, 16, 17, 32, 33, 34, 18, 35, 20, 36, 21, 22, 23, 21, 37, 38, 24, 39, 25, 40, 27, 41, 27, 42, 28, 43, 44 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 13, rtop 31, rbottom 14, 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 }, conformers { { x { { 19499, 10, -4 }, { 73885, 10, -4 }, { -11744, 10, -4 }, { -5225, 10, -3 }, { -70973, 10, -4 }, { 10819, 10, -4 }, { 33929, 10, -4 }, { -56264, 10, -4 }, { 10511, 10, -4 }, { 292, 10, -3 }, { -535, 10, -4 }, { 22346, 10, -4 }, { -5874, 10, -4 }, { -20104, 10, -4 }, { 7073, 10, -4 }, { -29464, 10, -4 }, { -23806, 10, -4 }, { -4292, 10, -3 }, { 44096, 10, -4 }, { -37263, 10, -4 }, { -4682, 10, -3 }, { 46229, 10, -4 }, { 51932, 10, -4 }, { 5631, 10, -3 }, { 62012, 10, -4 }, { -48036, 10, -4 }, { 64201, 10, -4 }, { -59707, 10, -4 }, { 3024, 10, -4 }, { 20271, 10, -4 }, { -2765, 10, -4 }, { 14447, 10, -4 }, { -2733, 10, -4 }, { 684, 10, -3 }, { -26167, 10, -4 }, { -16451, 10, -4 }, { -403, 10, -2 }, { -57288, 10, -4 }, { 40146, 10, -4 }, { 50315, 10, -4 }, { 5802, 10, -3 }, { 68161, 10, -4 }, { -40246, 10, -4 }, { -44459, 10, -4 }, { -63125, 10, -4 }, { -46861, 10, -4 } }, y { { -6914, 10, -4 }, { -6389, 10, -4 }, { 557, 10, -4 }, { -2848, 10, -4 }, { 1639, 10, -3 }, { 6995, 10, -4 }, { 9941, 10, -4 }, { 3278, 10, -3 }, { 16297, 10, -4 }, { -8607, 10, -4 }, { 22, 10, -4 }, { 4654, 10, -4 }, { -16543, 10, -4 }, { -18063, 10, -4 }, { 30333, 10, -4 }, { -9622, 10, -4 }, { -27901, 10, -4 }, { -11061, 10, -4 }, { 5783, 10, -4 }, { -29339, 10, -4 }, { -20919, 10, -4 }, { 12733, 10, -4 }, { -5243, 10, -4 }, { 8612, 10, -4 }, { -9365, 10, -4 }, { 10319, 10, -4 }, { -2438, 10, -4 }, { 19836, 10, -4 }, { 12876, 10, -4 }, { 16317, 10, -4 }, { -22664, 10, -4 }, { 3408, 10, -3 }, { 30609, 10, -4 }, { 37164, 10, -4 }, { -222, 10, -3 }, { -34518, 10, -4 }, { -37013, 10, -4 }, { -22085, 10, -4 }, { 21368, 10, -4 }, { -10686, 10, -4 }, { 14008, 10, -4 }, { -17964, 10, -4 }, { 14081, 10, -4 }, { 10348, 10, -4 }, { 40246, 10, -4 }, { 35351, 10, -4 } }, z { { -3416, 10, -4 }, { -23297, 10, -4 }, { 17299, 10, -4 }, { -9636, 10, -4 }, { -8545, 10, -4 }, { 16446, 10, -4 }, { 11232, 10, -4 }, { -15222, 10, -4 }, { 2764, 10, -3 }, { 833, 10, -4 }, { 1242, 10, -3 }, { 9311, 10, -4 }, { -5298, 10, -4 }, { -173, 10, -3 }, { 231, 10, -2 }, { -7466, 10, -4 }, { 7285, 10, -4 }, { -4089, 10, -4 }, { 2449, 10, -4 }, { 10662, 10, -4 }, { 4976, 10, -4 }, { -9408, 10, -4 }, { 569, 10, -3 }, { -18123, 10, -4 }, { -3025, 10, -4 }, { -13161, 10, -4 }, { -14932, 10, -4 }, { -11995, 10, -4 }, { 34869, 10, -4 }, { 32612, 10, -4 }, { -13744, 10, -4 }, { 15924, 10, -4 }, { 18232, 10, -4 }, { 31644, 10, -4 }, { -14705, 10, -4 }, { 11781, 10, -4 }, { 17722, 10, -4 }, { 7648, 10, -4 }, { -11966, 10, -4 }, { 14955, 10, -4 }, { -27391, 10, -4 }, { -54, 10, -3 }, { -64, 10, -2 }, { -23517, 10, -4 }, { -14876, 10, -4 }, { -18052, 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 "0090BE7A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773001, 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 { 35529, 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 { "10670039 82 18260539018631080893", "10794284 68 9076819846355990200", "11796584 16 18410570721747173834", "1200032 147 18116154355828155929", "12390115 104 18334011684255177799", "12596602 18 16009023952777468705", "12760667 363 17346052120940067110", "12977781 61 13468112070020410239", "13782708 43 18056758964923248503", "13944108 23 17548122339478350061", "14347329 18 18261381240000370393", "14508225 48 17847068787618584160", "14765038 42 14996004332888489929", "14931854 50 17987503833251912821", "15001296 14 17823128081106437637", "15052358 14 18202560670395766069", "15183329 4 18272090474305979060", "15188451 53 12607403286559342221", "15238133 3 18264465361098813939", "15519825 34 12247386861967549220", "16994733 274 17530964726582418692", "17349148 13 15984275147999229162", "1768 4 13335031538318579478", "17844677 252 18115029735177651118", "17913733 40 13117992297359328600", "1813 80 17202221766420620376", "18222031 100 17131840906245728834", "19304144 158 17907294713308588176", "20621476 91 9655573032868230197", "21033648 29 18198888366268321147", "21279426 13 18201717370731241626", "21315764 119 18334021575428042406", "21728266 224 12031793582447672727", "21792961 116 18342747299110018678", "21859007 373 18270098172480554048", "22149856 69 11747493853149255767", "22224240 67 13334741223750325593", "23536364 44 18060420188171674809", "23559900 14 17631450240805761898", "23569914 152 17125646003640679284", "3004659 81 18341338881466991942", "3610482 184 17240492402781200006", "38570 142 17167863041206102585", "392239 28 14201400512346990711", "4058900 60 18188210901356272859", "50009960 94 9509732711767104989", "508180 173 17203320084253321097", "5265222 85 18117006678929130574", "7808743 9 18114173117457806197", "9689198 14 17240487966280456173", "9980921 52 14547617877702192188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54025, 10, -2 }, { 1764, 10, -2 }, { 298, 10, -2 }, { 212, 10, -2 }, { 508, 10, -2 }, { 88, 10, -2 }, { 58, 10, -2 }, { 344, 10, -2 }, { -131, 10, -1 }, { -541, 10, -2 }, { 65, 10, -2 }, { 129, 10, -2 }, { 143, 10, -2 }, { 329, 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 { 1154227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 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 { 2, 21, 5, 8, 7, 3, 1, 20, 17, 16, 9, 10, 6, 19, 11, 12, 18, 15, 13, 4, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 0.12", "11 0.62", "12 0.65", "13 -0.18", "14 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.18", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.34", "27 0.19", "28 0.57", "3 -0.57", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "45 0.37", "46 0.37", "5 -0.57", "6 -0.42", "7 -0.63", "8 -0.8", "9 0.3" } }, { 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 { 64, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 10 11 12 rings", "6 14 16 17 18 20 21 rings", "6 19 22 23 24 25 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }