PC-Compounds ::= { { id { id cid 35746191 }, 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 }, element { s, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 10, 14, 18, 18, 18, 25, 37, 25, 10, 15, 10, 11, 13, 11, 12, 16, 26, 17, 18, 25, 27, 28, 15, 19, 20, 21, 29, 22, 30, 23, 31, 24, 32, 22, 33, 34, 24, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 13, right 11, rtop 9, rbottom 26, parity same, 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 }, conformers { { x { { 23409, 10, -4 }, { -43052, 10, -4 }, { -25412, 10, -4 }, { -41088, 10, -4 }, { 1373, 10, -3 }, { 3969, 10, -4 }, { 11087, 10, -4 }, { -1157, 10, -4 }, { -17865, 10, -4 }, { 10026, 10, -4 }, { -14006, 10, -4 }, { -27384, 10, -4 }, { 887, 10, -4 }, { 31617, 10, -4 }, { 23418, 10, -4 }, { -11796, 10, -4 }, { -30834, 10, -4 }, { -34092, 10, -4 }, { 44392, 10, -4 }, { 28198, 10, -4 }, { -15246, 10, -4 }, { -24765, 10, -4 }, { 48881, 10, -4 }, { 40906, 10, -4 }, { 6177, 10, -4 }, { -22027, 10, -4 }, { 7921, 10, -4 }, { -847, 10, -3 }, { -447, 10, -3 }, { -38218, 10, -4 }, { 50674, 10, -4 }, { 22049, 10, -4 }, { -10545, 10, -4 }, { -27455, 10, -4 }, { 58739, 10, -4 }, { 44564, 10, -4 }, { 17122, 10, -4 } }, y { { -5446, 10, -4 }, { 4899, 10, -4 }, { -78, 10, -2 }, { -10396, 10, -4 }, { -46618, 10, -4 }, { -32618, 10, -4 }, { 966, 10, -4 }, { -13731, 10, -4 }, { 522, 10, -3 }, { -5969, 10, -4 }, { -8864, 10, -4 }, { 9101, 10, -4 }, { -28775, 10, -4 }, { 4992, 10, -4 }, { 7312, 10, -4 }, { 14792, 10, -4 }, { 22554, 10, -4 }, { -879, 10, -4 }, { 10716, 10, -4 }, { 1566, 10, -3 }, { 28246, 10, -4 }, { 32127, 10, -4 }, { 18938, 10, -4 }, { 21391, 10, -4 }, { -3582, 10, -3 }, { -15608, 10, -4 }, { -30118, 10, -4 }, { -33743, 10, -4 }, { 12009, 10, -4 }, { 2583, 10, -3 }, { 8844, 10, -4 }, { 17644, 10, -4 }, { 35695, 10, -4 }, { 42602, 10, -4 }, { 23468, 10, -4 }, { 27814, 10, -4 }, { -51307, 10, -4 } }, z { { 15586, 10, -4 }, { -17816, 10, -4 }, { -17247, 10, -4 }, { -2486, 10, -4 }, { 2456, 10, -4 }, { -12504, 10, -4 }, { -6146, 10, -4 }, { 8741, 10, -4 }, { 8994, 10, -4 }, { 4947, 10, -4 }, { 10598, 10, -4 }, { -433, 10, -4 }, { 11436, 10, -4 }, { 4587, 10, -4 }, { -6498, 10, -4 }, { 17125, 10, -4 }, { -173, 10, -3 }, { -9316, 10, -4 }, { 5689, 10, -4 }, { -16831, 10, -4 }, { 15828, 10, -4 }, { 6401, 10, -4 }, { -4677, 10, -4 }, { -158, 10, -2 }, { -907, 10, -4 }, { 13481, 10, -4 }, { 19731, 10, -4 }, { 14246, 10, -4 }, { 2466, 10, -3 }, { -8994, 10, -4 }, { 14343, 10, -4 }, { -25564, 10, -4 }, { 22181, 10, -4 }, { 5398, 10, -4 }, { -4021, 10, -4 }, { -23763, 10, -4 }, { -5464, 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 "0221718F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598433, 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 { 35652, 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 { "10940486 97 17695898939169737551", "11370993 144 13190610690083791132", "11582403 64 16268219576824132162", "11640471 11 18335705979279846761", "121448 382 18272934955239705448", "12173636 292 18266198238816729456", "12539773 59 16527843052021518292", "12633257 1 12757143606282876948", "12788726 201 17901666295873843650", "13149001 5 17767395043647833643", "133893 2 18118408341057384786", "13911987 19 18264491852768428965", "17349148 13 18408884049197516728", "17492 54 18190447454288699471", "17980427 23 18048291389484817474", "1813 80 17469886580412426378", "18981168 100 17827109262433185627", "192875 21 18335133215563621616", "20715895 44 17607783038438746005", "20775438 99 16978118382544532063", "21033650 10 17773345420743391748", "21524375 3 18187364363338355192", "21731516 1 10447638059354587616", "22907989 373 18121801666005812644", "23366157 5 18118685409292362562", "23419403 2 16911442872133326810", "235170 7 16773801398380251972", "23557571 272 17768251576534131600", "23558518 356 18122626051072462699", "23559900 14 17840286849078350859", "23566358 27 18194693561968135827", "340366 18 17477482006895000765", "352729 6 18335986449445116074", "4017518 198 18271800200092292454", "4409770 3 18120380006045578858", "474 4 18188209780131911785", "9981440 41 18409448085487299978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4798, 10, -1 }, { 765, 10, -2 }, { 436, 10, -2 }, { 169, 10, -2 }, { 296, 10, -2 }, { 453, 10, -2 }, { 19, 10, -2 }, { -619, 10, -2 }, { 279, 10, -2 }, { 36, 10, -2 }, { -22, 10, -2 }, { -24, 10, -2 }, { -37, 10, -2 }, { -149, 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 { 1039779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 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, 27, 4, 32, 31, 10, 17, 33, 30, 34, 9, 15, 28, 7, 14, 26, 20, 23, 24, 18, 29, 21, 25, 22, 12, 19, 3, 11, 35, 8, 2, 6, 5, 13, 16 } } } } }, 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 -0.08", "10 0.33", "11 -0.18", "12 -0.14", "13 0.2", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 1.16", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.66", "26 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.34", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.03" } }, { 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 25 anion", "5 1 7 10 14 15 rings", "6 14 15 19 20 23 24 rings", "6 9 12 16 17 21 22 rings" } } }, count { heavy-atom 25, 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 1 } } }