PC-Compounds ::= { { id { id cid 70576533 }, 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 { o, o, o, n, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 21, 23, 22, 24, 11, 12, 14, 14, 16, 14, 18, 18, 39, 40, 9, 10, 13, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 15, 34, 35, 36, 17, 19, 18, 20, 21, 37, 22, 38, 22, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 63763, 10, -4 }, { -46724, 10, -4 }, { -56541, 10, -4 }, { 19774, 10, -4 }, { -208, 10, -3 }, { 2311, 10, -4 }, { -1539, 10, -3 }, { 48107, 10, -4 }, { 3886, 10, -3 }, { 42596, 10, -4 }, { 2454, 10, -3 }, { 28301, 10, -4 }, { 61791, 10, -4 }, { 6011, 10, -4 }, { 7301, 10, -3 }, { -15309, 10, -4 }, { -20405, 10, -4 }, { -10994, 10, -4 }, { -24423, 10, -4 }, { -34257, 10, -4 }, { -38212, 10, -4 }, { -43138, 10, -4 }, { -40853, 10, -4 }, { -60736, 10, -4 }, { 48736, 10, -4 }, { 42554, 10, -4 }, { 38834, 10, -4 }, { 42728, 10, -4 }, { 49, 10, -1 }, { 18375, 10, -4 }, { 24013, 10, -4 }, { 28185, 10, -4 }, { 24824, 10, -4 }, { 82424, 10, -4 }, { 73876, 10, -4 }, { 71066, 10, -4 }, { -20093, 10, -4 }, { -37748, 10, -4 }, { -23408, 10, -4 }, { -8061, 10, -4 }, { -49068, 10, -4 }, { -35305, 10, -4 }, { -34789, 10, -4 }, { -71682, 10, -4 }, { -57296, 10, -4 }, { -5787, 10, -3 } }, y { { 1385, 10, -4 }, { 23031, 10, -4 }, { -2935, 10, -4 }, { -1779, 10, -4 }, { 6477, 10, -4 }, { -17208, 10, -4 }, { -32678, 10, -4 }, { 3201, 10, -4 }, { 13059, 10, -4 }, { -10983, 10, -4 }, { 12088, 10, -4 }, { -11873, 10, -4 }, { 3961, 10, -4 }, { -4311, 10, -4 }, { 8038, 10, -4 }, { 4115, 10, -4 }, { -8959, 10, -4 }, { -19216, 10, -4 }, { 14646, 10, -4 }, { -11308, 10, -4 }, { 12392, 10, -4 }, { -598, 10, -4 }, { 36016, 10, -4 }, { -1656, 10, -3 }, { 5875, 10, -4 }, { 23309, 10, -4 }, { 11099, 10, -4 }, { -14171, 10, -4 }, { -18022, 10, -4 }, { 187, 10, -2 }, { 15761, 10, -4 }, { -10332, 10, -4 }, { -22098, 10, -4 }, { 8212, 10, -4 }, { 831, 10, -4 }, { 18038, 10, -4 }, { 246, 10, -2 }, { -2155, 10, -3 }, { -3489, 10, -3 }, { -39675, 10, -4 }, { 43258, 10, -4 }, { 37522, 10, -4 }, { 38124, 10, -4 }, { -16537, 10, -4 }, { -21474, 10, -4 }, { -22051, 10, -4 } }, z { { 14383, 10, -4 }, { -82, 10, -4 }, { 1056, 10, -4 }, { -1119, 10, -4 }, { -796, 10, -4 }, { -136, 10, -4 }, { 87, 10, -3 }, { -3513, 10, -4 }, { 3586, 10, -4 }, { -2248, 10, -4 }, { -1662, 10, -4 }, { -7554, 10, -4 }, { 2518, 10, -4 }, { -667, 10, -4 }, { -6646, 10, -4 }, { -346, 10, -4 }, { 23, 10, -3 }, { 304, 10, -4 }, { -438, 10, -4 }, { 697, 10, -4 }, { 25, 10, -4 }, { 593, 10, -4 }, { -678, 10, -4 }, { 1624, 10, -4 }, { -14136, 10, -4 }, { 2315, 10, -4 }, { 14394, 10, -4 }, { 8262, 10, -4 }, { -7702, 10, -4 }, { 4547, 10, -4 }, { -11985, 10, -4 }, { -18417, 10, -4 }, { -5684, 10, -4 }, { -1085, 10, -4 }, { -14816, 10, -4 }, { -10602, 10, -4 }, { -888, 10, -4 }, { 101, 10, -3 }, { 6639, 10, -4 }, { 552, 10, -4 }, { -684, 10, -4 }, { -10002, 10, -4 }, { 8197, 10, -4 }, { 1968, 10, -4 }, { 1079, 10, -3 }, { -741, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434E99500000008" }, { 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 { 988688, 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 { 40632, 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 { "10050765 1 18194120716747914755", "10411042 1 17977949317651082203", "11315181 36 17749113321810024697", "11578080 2 16879893168302005071", "11646440 116 17846222184939261352", "12107183 9 17830164710710223586", "12166972 35 18409451427130922968", "12236239 1 17676483952130159808", "12390115 104 18270975539714738113", "12403259 415 18059567005660678144", "12596602 18 16878228670220454872", "12788726 201 17774161189434973616", "12916748 109 18410298012117777327", "13073987 5 18335983077779548914", "13140716 1 18047476913678371875", "13402501 40 18343300370828426832", "13533116 47 16988288590940931910", "13785724 45 17617091409464401274", "14251764 18 18113898286716237980", "14466204 15 18409164377222969064", "15042514 8 18192153922295163755", "15131766 46 15938679577911732950", "15196674 1 18338800013610954631", "15927050 60 18410575085049525990", "17844677 252 18410863178343310904", "1813 80 16660365853558178774", "18608769 82 18340490087721904155", "20281389 69 18408884049403303512", "20645477 56 18411419522641753534", "20645477 70 17060070198817204182", "21033648 29 18272920622749463184", "21236236 1 18411700972381533789", "21267235 1 18410300245437272839", "21279426 13 18270122280004885726", "21315763 129 18411136948206558892", "21315764 268 18336258037491695316", "21421861 104 17750504080504425074", "220451 1 11887958743861530212", "23402539 116 18341888614766599300", "23559900 14 18271240651013698728", "283562 15 18410856539214843451", "2916195 48 18343578534364051992", "3004659 81 18335142016689810132", "335352 9 18338236071551671855", "34797466 226 17845947324634328748", "350125 39 18411139134735107817", "3545911 37 18343586261289662262", "4073 2 18187654591279515442", "4214541 1 18411138034722300620", "4325135 7 18201718479291830983", "474229 33 18411702106195098599", "5104073 3 18263086517983779291", "54446538 1 18335139816775082516", "59755656 215 18342463630159056286", "59755656 520 17240477065363822123", "6327066 14 18117271450983924861", "6328613 192 18188215398809348524", "7226269 152 18202566163838779880", "9981440 41 18334018255296925435", "9996256 80 18412825797982270879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45638, 10, -2 }, { 1623, 10, -2 }, { 27, 10, -1 }, { 72, 10, -2 }, { 1597, 10, -2 }, { 76, 10, -2 }, { 7, 10, -2 }, { 388, 10, -2 }, { 88, 10, -2 }, { -442, 10, -2 }, { -5, 10, -2 }, { 73, 10, -2 }, { 1, 10, -2 }, { 29, 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 { 978448, 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 { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 8, 24, 30, 9, 20, 21, 11, 23, 2, 19, 4, 7, 35, 14, 6, 12, 5, 31, 17, 25, 28, 13, 34, 22, 29, 15, 26, 16, 32, 3, 18, 27, 33, 1, 36, 10 } } } } }, 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 { "25", "1 -0.57", "11 0.37", "12 0.37", "13 0.45", "14 0.72", "15 0.06", "16 0.31", "18 0.41", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.28", "24 0.28", "3 -0.36", "37 0.15", "38 0.15", "39 0.4", "4 -0.84", "40 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.06" } }, { 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 { 52, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "4 4 5 6 14 cation", "6 16 17 19 20 21 22 rings", "6 4 8 9 10 11 12 rings", "6 5 6 14 16 17 18 rings" } } }, count { heavy-atom 24, 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 9 } } }