PC-Compounds ::= { { id { id cid 323616 }, 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 }, element { cl, cl, o, o, o, o, n, n, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 15, 15, 16, 16, 16, 16, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 12, 13, 14, 17, 18, 9, 17, 21, 10, 18, 22, 11, 14, 12, 13, 13, 14, 17, 19, 23, 24, 18, 20, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 10547, 10, -4 }, { -10547, 10, -4 }, { -17243, 10, -4 }, { 17242, 10, -4 }, { 32413, 10, -4 }, { -32409, 10, -4 }, { 27618, 10, -4 }, { -27619, 10, -4 }, { 14061, 10, -4 }, { -14062, 10, -4 }, { 5383, 10, -4 }, { -5386, 10, -4 }, { -9298, 10, -4 }, { 9296, 10, -4 }, { 50469, 10, -4 }, { -50467, 10, -4 }, { 35971, 10, -4 }, { -3597, 10, -3 }, { 59928, 10, -4 }, { -59925, 10, -4 }, { 31041, 10, -4 }, { -31041, 10, -4 }, { 51341, 10, -4 }, { 53228, 10, -4 }, { -51338, 10, -4 }, { -53229, 10, -4 }, { 59342, 10, -4 }, { 70254, 10, -4 }, { 57488, 10, -4 }, { -59341, 10, -4 }, { -7025, 10, -3 }, { -57482, 10, -4 } }, y { { 29776, 10, -4 }, { -29782, 10, -4 }, { 20385, 10, -4 }, { -20391, 10, -4 }, { -6134, 10, -4 }, { 6152, 10, -4 }, { 4852, 10, -4 }, { -486, 10, -3 }, { 3056, 10, -4 }, { -306, 10, -3 }, { 13251, 10, -4 }, { -13256, 10, -4 }, { 11022, 10, -4 }, { -11027, 10, -4 }, { 3675, 10, -4 }, { -3676, 10, -4 }, { 13, 10, -3 }, { -125, 10, -4 }, { -1655, 10, -4 }, { 1666, 10, -4 }, { 12956, 10, -4 }, { -12972, 10, -4 }, { 14587, 10, -4 }, { -425, 10, -4 }, { -14589, 10, -4 }, { 41, 10, -3 }, { -1257, 10, -3 }, { 108, 10, -3 }, { 2438, 10, -4 }, { 12582, 10, -4 }, { -1073, 10, -4 }, { -2413, 10, -4 } }, z { { -5515, 10, -4 }, { -5503, 10, -4 }, { -5502, 10, -4 }, { -5501, 10, -4 }, { 1447, 10, -3 }, { 14459, 10, -4 }, { -55, 10, -2 }, { -5498, 10, -4 }, { -5509, 10, -4 }, { -5513, 10, -4 }, { -5517, 10, -4 }, { -551, 10, -3 }, { -5515, 10, -4 }, { -5509, 10, -4 }, { 1725, 10, -4 }, { 1731, 10, -4 }, { 452, 10, -3 }, { 4518, 10, -4 }, { 12332, 10, -4 }, { 12335, 10, -4 }, { -10621, 10, -4 }, { -10608, 10, -4 }, { 12, 10, -2 }, { -8057, 10, -4 }, { 1221, 10, -4 }, { -8056, 10, -4 }, { 12993, 10, -4 }, { 9954, 10, -4 }, { 22192, 10, -4 }, { 12981, 10, -4 }, { 9963, 10, -4 }, { 22198, 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 "0004F02000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 635639, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45676, 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 { "10162869 55 18343303683418921297", "10493431 412 18272088309537181143", "106641 1 18338516446948098595", "1100329 8 18266741457463279617", "11132069 177 18343588438664073247", "11796584 16 16225765216482515715", "12251169 10 18410574015216222327", "12390115 104 18130236943210628296", "12553582 1 18335126618667239828", "12633257 1 18410574023806156927", "13140716 1 18194401314706817085", "13288520 33 14923941245608573755", "13540713 4 18122344566777447038", "13540713 5 18050567644557345383", "13551218 46 18336259042735517322", "13583140 156 17168408416016140375", "13862211 1 18408598188579188087", "14022347 108 18263381242966356686", "14178342 30 18196099837087275889", "14251751 18 15792312491295777409", "14466204 15 18339362955492055873", "14576447 43 7925629948061559713", "14787075 74 17603867836092077906", "14790565 3 18338532909643094996", "14955137 171 18336838558335035916", "15048467 5 17346598573206329259", "15209294 21 17846782883928691017", "15295992 7 17131257086924910346", "15375462 189 17968365815177625872", "15475509 35 16877657998079450801", "16945 1 18410575106137915934", "17980427 23 17774432918550867877", "1813 80 17313387778057319390", "19784866 240 15357701859667893323", "200 152 14273454773347891356", "20028762 73 18128822026707862879", "20261772 1 18409444800053679994", "20510252 161 18271520893218776672", "20600515 1 18272376412081232260", "20739085 24 18195829382906397863", "20871999 31 8430328943131351038", "21029758 27 18113899372953054932", "21267235 1 18187366507070361106", "21501502 16 18050568744068973007", "21637258 2 15647046101127857689", "22182313 1 18266458698291348239", "22224240 67 18272645766290741131", "2334 1 17834113430421805013", "23379529 103 12109799564436386329", "23402539 116 18342163492731721631", "23402655 69 9222962439357550195", "23559900 14 18200891677050572756", "23622692 88 18410856589704560774", "23845131 108 17333093023049736096", "25147074 1 18122344837360386695", "26918003 58 17240483615267270345", "2748010 2 18122344583957316263", "2838139 119 15123502592975177752", "33382 64 15719386209799135640", "4072396 5 18334573517200474083", "465052 167 17968387826610737339", "5104073 3 18266741474643149464", "58807428 26 18411132533049042802", "59755656 520 17846776308344706950", "69474 34 18411416241150050649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38189, 10, -2 }, { 1074, 10, -2 }, { 235, 10, -2 }, { 113, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -36, 10, -2 }, { 0, 10, 0 }, { -648, 10, -2 }, { 0, 10, 0 }, { 85, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 774576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2222, 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 "2010.05.05" }, value ivec { 1, 2, 5, 4, 8, 3, 9, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.14", "10 0.12", "11 0.15", "12 0.15", "13 0.54", "14 0.54", "15 0.06", "16 0.06", "17 0.57", "18 0.57", "2 -0.14", "21 0.37", "22 0.37", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.54", "8 -0.54", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 19 hydrophobe", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 10 } } }