PC-Compounds ::= { { id { id cid 69221197 }, 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 }, element { o, n, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 20, 23, 7, 10, 27, 6, 7, 6, 9, 6, 11, 12, 24, 8, 9, 14, 15, 13, 25, 26, 28, 29, 30, 31, 32, 33, 17, 19, 16, 34, 18, 35, 18, 36, 20, 37, 38, 21, 39, 22, 22, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -52894, 10, -4 }, { -2461, 10, -4 }, { 17282, 10, -4 }, { 38727, 10, -4 }, { 37333, 10, -4 }, { 30658, 10, -4 }, { 11648, 10, -4 }, { 18841, 10, -4 }, { 32777, 10, -4 }, { -10521, 10, -4 }, { 32991, 10, -4 }, { 35179, 10, -4 }, { -25018, 10, -4 }, { 12727, 10, -4 }, { 40314, 10, -4 }, { 20501, 10, -4 }, { -3232, 10, -3 }, { 3431, 10, -3 }, { -31167, 10, -4 }, { -4577, 10, -3 }, { -44617, 10, -4 }, { -51919, 10, -4 }, { -66602, 10, -4 }, { 48156, 10, -4 }, { -9402, 10, -4 }, { -7342, 10, -4 }, { -6105, 10, -4 }, { 38602, 10, -4 }, { 34811, 10, -4 }, { 22316, 10, -4 }, { 38573, 10, -4 }, { 40801, 10, -4 }, { 246, 10, -2 }, { 1982, 10, -4 }, { 5114, 10, -3 }, { 15819, 10, -4 }, { -27579, 10, -4 }, { 40451, 10, -4 }, { -25595, 10, -4 }, { -49395, 10, -4 }, { -62319, 10, -4 }, { -70722, 10, -4 }, { -72386, 10, -4 }, { -67661, 10, -4 } }, y { { -6077, 10, -4 }, { -399, 10, -4 }, { 12126, 10, -4 }, { 1189, 10, -4 }, { 25239, 10, -4 }, { 11993, 10, -4 }, { -24, 10, -4 }, { -11941, 10, -4 }, { -10787, 10, -4 }, { 11371, 10, -4 }, { 32562, 10, -4 }, { 34381, 10, -4 }, { 7859, 10, -4 }, { -24516, 10, -4 }, { -22498, 10, -4 }, { -36054, 10, -4 }, { 2447, 10, -4 }, { -3504, 10, -3 }, { 10018, 10, -4 }, { -806, 10, -4 }, { 6767, 10, -4 }, { 1352, 10, -4 }, { -9163, 10, -4 }, { 23543, 10, -4 }, { 16733, 10, -4 }, { 18317, 10, -4 }, { -8156, 10, -4 }, { 41886, 10, -4 }, { 26325, 10, -4 }, { 35028, 10, -4 }, { 2945, 10, -3 }, { 43714, 10, -4 }, { 36925, 10, -4 }, { -25772, 10, -4 }, { -21978, 10, -4 }, { -45789, 10, -4 }, { 746, 10, -4 }, { -43999, 10, -4 }, { 14208, 10, -4 }, { 8448, 10, -4 }, { -945, 10, -4 }, { -13252, 10, -4 }, { -169, 10, -4 }, { -16922, 10, -4 } }, z { { -1547, 10, -3 }, { 1948, 10, -4 }, { -689, 10, -4 }, { -1772, 10, -4 }, { -3396, 10, -4 }, { -185, 10, -3 }, { 686, 10, -4 }, { 922, 10, -4 }, { -381, 10, -4 }, { 1799, 10, -4 }, { -16235, 10, -4 }, { 8815, 10, -4 }, { 3691, 10, -4 }, { 2371, 10, -4 }, { -19, 10, -3 }, { 2529, 10, -4 }, { -6889, 10, -4 }, { 1247, 10, -4 }, { 16025, 10, -4 }, { -5139, 10, -4 }, { 17776, 10, -4 }, { 7195, 10, -4 }, { -12995, 10, -4 }, { -4219, 10, -4 }, { -7714, 10, -4 }, { 9679, 10, -4 }, { 7379, 10, -4 }, { -17463, 10, -4 }, { -25056, 10, -4 }, { -16032, 10, -4 }, { 17992, 10, -4 }, { 7707, 10, -4 }, { 10106, 10, -4 }, { 3266, 10, -4 }, { -1177, 10, -4 }, { 3614, 10, -4 }, { -16526, 10, -4 }, { 1352, 10, -4 }, { 24362, 10, -4 }, { 27385, 10, -4 }, { 9244, 10, -4 }, { -22279, 10, -4 }, { -10621, 10, -4 }, { -5338, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04203B4D00000001" }, { 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 { 799019, 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 { 40768, 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 { "10090160 65 18336828688052199640", "10595046 47 18342737434276729101", "10693767 8 18201167538436741670", "10912923 1 17989492922515524169", "11135609 187 18267015236650347881", "12107183 9 17766571153267983569", "12236239 1 17917712378989041321", "12596602 18 17274533239637867002", "12616971 3 18200883885583972521", "12730499 353 18335994163079246152", "12788726 201 17417828209973151753", "13009979 54 17701266811086957122", "13140716 1 18337956804836900354", "13167823 11 18273216366034428139", "13533116 47 18342174475574838435", "13631057 29 17983011447604544471", "13911987 19 18045513155498909285", "13955234 65 18410857663842017664", "15250474 111 18201714051239019127", "15842332 3 17987813907898363721", "17138139 8 17771042085358471383", "17818456 19 17484815817881925193", "17844677 252 18337394838304772349", "17857418 61 18272082748087432259", "1813 80 18055085254858983486", "18681886 176 17704353260669863446", "18785283 64 18260556632228391360", "19319366 153 18199741608407686998", "19377110 9 17988925582931336451", "20028762 73 18201431420320650279", "20645477 70 18260541212752473295", "21049683 271 18188791448459793846", "21054139 6 18271801384283895462", "21065201 7 16009040470783456521", "21709351 56 18338799987988831053", "2255824 54 18411707556402816286", "23557571 272 17023179388702568565", "23559900 14 18041287611842297424", "23598288 3 17630601220092207357", "23845131 108 18120931965388218650", "23929065 36 17119720113579364976", "24771293 8 18343581807983511626", "25147074 1 18059581261295235513", "312423 11 18131074805472319233", "314194 84 18265059028833065154", "4015057 19 18335424556359156553", "4098825 35 18335973187630227669", "474 4 18336829800754560872", "5312544 6 18341612645996153119", "602551 16 15769477794928773975", "6025842 7 18409726287582918478", "6034566 193 17537170511368663628", "6327066 14 17900261111471422148", "67856867 119 18271802410854906281", "9709674 26 18261681367872198859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45252, 10, -2 }, { 1286, 10, -2 }, { 401, 10, -2 }, { 125, 10, -2 }, { 2022, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { -247, 10, -2 }, { -884, 10, -2 }, { -1, 10, -1 }, { 169, 10, -2 }, { -58, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 975061, 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 { 2492, 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 { 1, 44, 25, 14, 16, 36, 22, 30, 3, 5, 6, 39, 27, 35, 38, 13, 23, 11, 8, 29, 37, 15, 33, 40, 21, 20, 28, 26, 31, 32, 43, 19, 12, 9, 42, 10, 18, 7, 2, 41, 34, 24, 4, 17 } } } } }, 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 { "29", "1 -0.36", "10 0.51", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "27 0.4", "3 -0.62", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 0.14", "6 0.48", "7 0.41", "9 0.31" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 donor", "3 2 3 7 cation", "3 3 4 6 cation", "3 5 11 12 hydrophobe", "6 13 17 19 20 21 22 rings", "6 3 4 6 7 8 9 rings", "6 8 9 14 15 16 18 rings" } } }, count { heavy-atom 23, 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 } } }