PC-Compound ::= { id { id cid 756756 }, 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 }, element { cl, s, s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 18, 9, 10, 12, 19, 11, 11, 12, 13, 8, 12, 8, 10, 20, 21, 9, 11, 22, 23, 14, 15, 16, 24, 17, 25, 18, 26, 18, 27, 28, 29, 30 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 58072, 10, -4 }, { -34835, 10, -4 }, { 2197, 10, -4 }, { -423, 10, -3 }, { -937, 10, -4 }, { -20175, 10, -4 }, { -4266, 10, -3 }, { -27752, 10, -4 }, { -23061, 10, -4 }, { -4847, 10, -3 }, { -8567, 10, -4 }, { -7321, 10, -4 }, { 13348, 10, -4 }, { 20326, 10, -4 }, { 19982, 10, -4 }, { 34195, 10, -4 }, { 33852, 10, -4 }, { 40958, 10, -4 }, { -4924, 10, -4 }, { -45381, 10, -4 }, { -46762, 10, -4 }, { -56887, 10, -4 }, { -51883, 10, -4 }, { 15136, 10, -4 }, { 14524, 10, -4 }, { 39601, 10, -4 }, { 38989, 10, -4 }, { -15425, 10, -4 }, { -4147, 10, -4 }, { 54, 10, -3 } }, y { { -6112, 10, -4 }, { -21402, 10, -4 }, { 27288, 10, -4 }, { -22657, 10, -4 }, { 197, 10, -4 }, { 14053, 10, -4 }, { 3594, 10, -4 }, { 2904, 10, -4 }, { -9125, 10, -4 }, { -9232, 10, -4 }, { -11443, 10, -4 }, { 12495, 10, -4 }, { -1326, 10, -4 }, { 389, 10, -4 }, { -4496, 10, -4 }, { -1096, 10, -4 }, { -5979, 10, -4 }, { -4281, 10, -4 }, { 36229, 10, -4 }, { 4367, 10, -4 }, { 12365, 10, -4 }, { -13048, 10, -4 }, { -7423, 10, -4 }, { 2868, 10, -4 }, { -5841, 10, -4 }, { 259, 10, -4 }, { -8461, 10, -4 }, { 38627, 10, -4 }, { 30295, 10, -4 }, { 45586, 10, -4 } }, z { { 86, 10, -4 }, { -2705, 10, -4 }, { 4557, 10, -4 }, { -4504, 10, -4 }, { 532, 10, -4 }, { 4531, 10, -4 }, { 3885, 10, -4 }, { 256, 10, -3 }, { -692, 10, -4 }, { -2195, 10, -4 }, { -198, 10, -3 }, { 3386, 10, -4 }, { 425, 10, -4 }, { -11456, 10, -4 }, { 12203, 10, -4 }, { -11562, 10, -4 }, { 12097, 10, -4 }, { 215, 10, -4 }, { -9385, 10, -4 }, { 1448, 10, -3 }, { -124, 10, -3 }, { 3655, 10, -4 }, { -12443, 10, -4 }, { -20675, 10, -4 }, { 21501, 10, -4 }, { -20894, 10, -4 }, { 2135, 10, -3 }, { -7511, 10, -4 }, { -18537, 10, -4 }, { -10843, 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 "000B8C1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 709632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25442, 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 { "10989021 7 18339359772520063785", "11045515 52 17967248702141414229", "11132069 177 18343867697358433659", "11578080 2 17679552723259145924", "11680986 33 18122343746808068801", "12236239 1 18040436577374403498", "12553582 1 18335975432980316243", "12788726 201 18115302272258931968", "13140716 1 18269843180572312259", "13288520 33 18341896277326085990", "13583140 156 17769902772627043586", "13862211 1 18341891918145615031", "14115302 16 17895197752549514554", "14386348 63 17489592255448899334", "15196674 1 18341894146795382497", "15375462 189 18186518808483736394", "15536298 74 18200592643445728057", "15848700 24 18201432605920332383", "1601671 61 18339928104658233817", "16752209 62 18335696096564743033", "16945 1 18342460327128459449", "17357779 13 18200577147346278957", "17492 89 17981320415605871823", "17804303 29 18201719582918960907", "18222031 100 18270952535806369719", "19141452 34 17418374735776843631", "200 152 17458344126297071178", "20028762 73 17844246440207916087", "20510252 161 18270963414969268656", "20600515 1 18201729482512902172", "21029758 27 18335706065526923361", "21267235 1 18411144653198422987", "22182313 1 18192123058354304037", "2297311 6 18272098167198944358", "2334 1 17981043330380207657", "23366157 5 17900538183678885637", "23402539 116 18343297063481822734", "23419403 2 15903685361072963785", "23557571 272 18201441329268228056", "23559900 14 18130795508334308334", "25147074 1 18056208101470943433", "2748010 2 18196645414356394505", "335352 9 18412825798778407989", "34934 24 18339638928752225475", "350125 39 17620205230134523409", "43471831 8 18338515227252083651", "465052 167 18263937699272487875", "474 4 17460604855875747228", "5104073 3 18271529809190906963", "59755656 215 18269276764011239990", "6442390 28 17408825219185876737", "68521 5 18336263453218348884", "69090 78 16845286159554678015", "7164475 11 18188769423398105108", "7364860 26 17984141736319136529", "7495541 125 17896612850401217523", "77492 1 17967536753055393650", "81228 2 18268729228494704401", "8863177 126 17753905106108467819", "90316 7 18336260146167397105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38475, 10, -2 }, { 92, 10, -1 }, { 267, 10, -2 }, { 102, 10, -2 }, { 428, 10, -2 }, { 276, 10, -2 }, { -1, 10, -2 }, { -472, 10, -2 }, { 6, 10, -2 }, { -163, 10, -2 }, { -51, 10, -2 }, { 69, 10, -2 }, { 1, 10, -1 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 799452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.18", "10 0.23", "11 0.62", "12 0.65", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.23", "2 -0.33", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.37", "4 -0.57", "5 -0.24", "6 -0.62", "7 0.14", "8 0.03", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 19 hydrophobe", "1 4 acceptor", "5 2 7 8 9 10 rings", "6 13 14 15 16 17 18 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 19, 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 } }