PC-Compounds ::= { { id { id cid 23540341 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24 }, aid2 { 12, 18, 17, 19, 17, 25, 41, 25, 8, 10, 14, 22, 24, 9, 12, 11, 13, 11, 17, 26, 15, 16, 27, 28, 29, 30, 16, 31, 32, 20, 21, 23, 33, 34, 22, 35, 24, 36, 25, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -11887, 10, -4 }, { 5024, 10, -3 }, { 35755, 10, -4 }, { -53469, 10, -4 }, { -31832, 10, -4 }, { 15586, 10, -4 }, { -49313, 10, -4 }, { 8098, 10, -4 }, { 15542, 10, -4 }, { 27471, 10, -4 }, { 27739, 10, -4 }, { -4564, 10, -4 }, { 10104, 10, -4 }, { 11593, 10, -4 }, { -9755, 10, -4 }, { -255, 10, -3 }, { 37597, 10, -4 }, { -24268, 10, -4 }, { 61224, 10, -4 }, { -25763, 10, -4 }, { -35281, 10, -4 }, { -38381, 10, -4 }, { 7411, 10, -3 }, { -47473, 10, -4 }, { -40522, 10, -4 }, { 35783, 10, -4 }, { 15612, 10, -4 }, { 6018, 10, -4 }, { 20355, 10, -4 }, { 5496, 10, -4 }, { -19509, 10, -4 }, { -6783, 10, -4 }, { 6147, 10, -3 }, { 59956, 10, -4 }, { -17318, 10, -4 }, { -34403, 10, -4 }, { 73916, 10, -4 }, { 75408, 10, -4 }, { 82729, 10, -4 }, { -5637, 10, -3 }, { -54794, 10, -4 } }, y { { -8946, 10, -4 }, { 6371, 10, -4 }, { 22599, 10, -4 }, { 21258, 10, -4 }, { 20439, 10, -4 }, { 405, 10, -4 }, { 6722, 10, -4 }, { -10011, 10, -4 }, { -15867, 10, -4 }, { 1333, 10, -4 }, { -8604, 10, -4 }, { -14649, 10, -4 }, { -26896, 10, -4 }, { 9202, 10, -4 }, { -25601, 10, -4 }, { -31645, 10, -4 }, { 11091, 10, -4 }, { -3768, 10, -4 }, { 15276, 10, -4 }, { 4044, 10, -4 }, { -6343, 10, -4 }, { 9008, 10, -4 }, { 8266, 10, -4 }, { -916, 10, -4 }, { 1723, 10, -3 }, { -10514, 10, -4 }, { -31705, 10, -4 }, { 3552, 10, -4 }, { 13221, 10, -4 }, { 17236, 10, -4 }, { -29653, 10, -4 }, { -40164, 10, -4 }, { 18112, 10, -4 }, { 24252, 10, -4 }, { 6371, 10, -4 }, { -12403, 10, -4 }, { 5198, 10, -4 }, { -837, 10, -4 }, { 14801, 10, -4 }, { -2628, 10, -4 }, { 26803, 10, -4 } }, z { { -15005, 10, -4 }, { 713, 10, -4 }, { -6555, 10, -4 }, { 15604, 10, -4 }, { 22516, 10, -4 }, { -622, 10, -3 }, { -5073, 10, -4 }, { -1222, 10, -4 }, { 9042, 10, -4 }, { 51, 10, -3 }, { 10023, 10, -4 }, { -4961, 10, -4 }, { 15922, 10, -4 }, { -17019, 10, -4 }, { 2004, 10, -4 }, { 12287, 10, -4 }, { -2164, 10, -4 }, { -11712, 10, -4 }, { -1561, 10, -4 }, { -307, 10, -4 }, { -19801, 10, -4 }, { 2546, 10, -4 }, { 2179, 10, -4 }, { -16075, 10, -4 }, { 1433, 10, -3 }, { 17005, 10, -4 }, { 23955, 10, -4 }, { -24505, 10, -4 }, { -22128, 10, -4 }, { -12823, 10, -4 }, { -594, 10, -4 }, { 17544, 10, -4 }, { -1214, 10, -3 }, { 4589, 10, -4 }, { 6098, 10, -4 }, { -28749, 10, -4 }, { 12688, 10, -4 }, { -3765, 10, -4 }, { 562, 10, -4 }, { -22045, 10, -4 }, { 23587, 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 "0167327500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693362, 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 { 50911, 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 { "10382601 240 18188772730185624586", "10493431 412 18040991873553795710", "10670039 82 17704066283444699897", "10906281 52 18336839684233841292", "1100329 8 18042685177590824268", "11045977 3 14706924072797991300", "11049842 53 16914813622934938511", "11640471 11 18271523079573167763", "1200032 147 17415867724695268601", "12107698 1 17845367924296644165", "12236239 1 18342167852255343711", "12390115 104 18187937239051199486", "12633257 1 18115012117807443428", "13583140 156 16009019614190326860", "13631057 29 18191577752564449655", "13965767 371 17768533785881794953", "14739800 52 17701228495736321034", "14955137 171 16008748014102787022", "15183329 4 18410852162637829070", "15475509 8 18339656551398732396", "17357779 13 12751240298278052714", "1813 80 17692525615915739822", "204376 136 18113330925209346871", "20739085 24 17896327908921642828", "21033648 29 17750772476578154492", "21033650 10 17060618901784004867", "21236236 1 18041836358692954630", "21756936 100 18343024410341583707", "22182937 141 18189902096067628786", "23198884 109 17917991706898783654", "23536364 44 13398364442273713474", "23559900 14 12391215167735049118", "2838139 119 18060700623982577504", "3009799 131 14189576334643408510", "335352 9 18041267856047952798", "350125 39 17751925967085568783", "38570 142 18270136620694964822", "397830 11 13984949584362929948", "4098825 35 16486988270882366565", "437795 51 16226323708866844570", "445580 204 18131069333589389672", "474 4 18408600332126467219", "5104073 3 17751631286176472432", "57527293 21 15937562375355672881", "5937810 71 17826249655865613548", "59755656 520 18408602586689184470", "6328613 192 18189900988905615708", "633830 44 18341054017033279679", "7226269 152 18412543241317594328", "7808743 9 17561086843957469705", "9981440 41 18060426845239101798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47518, 10, -2 }, { 1286, 10, -2 }, { 28, 10, -1 }, { 175, 10, -2 }, { 1306, 10, -2 }, { 184, 10, -2 }, { -21, 10, -2 }, { -1103, 10, -2 }, { -93, 10, -2 }, { 2, 10, -2 }, { -145, 10, -2 }, { -264, 10, -2 }, { -41, 10, -2 }, { -229, 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 { 103933, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2581, 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, 68, 18, 35, 69, 45, 17, 75, 76, 63, 44, 47, 38, 53, 74, 57, 27, 25, 11, 15, 9, 58, 32, 67, 29, 66, 40, 23, 16, 64, 20, 12, 41, 65, 13, 30, 54, 50, 60, 34, 49, 62, 8, 24, 48, 31, 55, 56, 21, 59, 22, 61, 72, 71, 33, 7, 52, 70, 73, 26, 4, 42, 43, 5, 36, 46, 14, 10, 28, 39, 6, 37, 51, 3, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.17", "10 -0.24", "11 -0.15", "12 0.08", "13 -0.15", "14 0.26", "15 -0.15", "16 -0.15", "17 0.81", "18 0.08", "19 0.28", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.4", "24 0.16", "25 0.63", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.5", "5 -0.57", "6 0.05", "7 -0.62", "8 -0.15" } }, { 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 { 6, 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "3 4 5 25 anion", "5 6 8 9 10 11 rings", "6 7 18 20 21 22 24 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 1 } } }