PC-Compounds ::= { { id { id cid 57396635 }, 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, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, n, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27 }, aid2 { 16, 27, 21, 22, 7, 13, 39, 13, 16, 20, 17, 18, 19, 14, 16, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 23, 24, 21, 40, 41, 22, 42, 43, 25, 26, 27, 44, 45, 46, 47, 48, 25, 49, 26, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -46424, 10, -4 }, { 68755, 10, -4 }, { -23123, 10, -4 }, { -35246, 10, -4 }, { 41502, 10, -4 }, { -19323, 10, -4 }, { -12766, 10, -4 }, { -15472, 10, -4 }, { -11912, 10, -4 }, { -27456, 10, -4 }, { -23903, 10, -4 }, { -26149, 10, -4 }, { -23543, 10, -4 }, { -13837, 10, -4 }, { 264, 10, -4 }, { -32123, 10, -4 }, { 50366, 10, -4 }, { 46114, 10, -4 }, { 2773, 10, -3 }, { -48655, 10, -4 }, { 64676, 10, -4 }, { 60647, 10, -4 }, { 6465, 10, -4 }, { 7799, 10, -4 }, { 20197, 10, -4 }, { 21531, 10, -4 }, { -56112, 10, -4 }, { -2956, 10, -4 }, { -17063, 10, -4 }, { -6582, 10, -4 }, { -2781, 10, -4 }, { -11045, 10, -4 }, { -28339, 10, -4 }, { -36698, 10, -4 }, { -32952, 10, -4 }, { -22247, 10, -4 }, { -17759, 10, -4 }, { -35177, 10, -4 }, { -31785, 10, -4 }, { 49997, 10, -4 }, { 47327, 10, -4 }, { 40089, 10, -4 }, { 45254, 10, -4 }, { -52225, 10, -4 }, { 65701, 10, -4 }, { 71488, 10, -4 }, { 64475, 10, -4 }, { 61646, 10, -4 }, { 749, 10, -4 }, { 3108, 10, -4 }, { 24867, 10, -4 }, { 27061, 10, -4 }, { -669, 10, -2 } }, y { { 3344, 10, -3 }, { -2774, 10, -4 }, { -8961, 10, -4 }, { 11127, 10, -4 }, { 3781, 10, -4 }, { 25881, 10, -4 }, { -18217, 10, -4 }, { -23025, 10, -4 }, { -29946, 10, -4 }, { -32475, 10, -4 }, { -39379, 10, -4 }, { -44167, 10, -4 }, { 4305, 10, -4 }, { 13621, 10, -4 }, { 11107, 10, -4 }, { 23789, 10, -4 }, { 11596, 10, -4 }, { -9842, 10, -4 }, { 6223, 10, -4 }, { 8524, 10, -4 }, { 10829, 10, -4 }, { -946, 10, -3 }, { 6469, 10, -4 }, { 13304, 10, -4 }, { 4026, 10, -4 }, { 10862, 10, -4 }, { 1936, 10, -3 }, { -13507, 10, -4 }, { -14555, 10, -4 }, { -2832, 10, -3 }, { -35674, 10, -4 }, { -26251, 10, -4 }, { -36297, 10, -4 }, { -26962, 10, -4 }, { -3441, 10, -3 }, { -48039, 10, -4 }, { -50532, 10, -4 }, { -50361, 10, -4 }, { -13266, 10, -4 }, { 7483, 10, -4 }, { 22125, 10, -4 }, { -14637, 10, -4 }, { -15896, 10, -4 }, { -1191, 10, -4 }, { 15966, 10, -4 }, { 15665, 10, -4 }, { -19653, 10, -4 }, { -4445, 10, -4 }, { 4765, 10, -4 }, { 16889, 10, -4 }, { 547, 10, -4 }, { 12548, 10, -4 }, { 198, 10, -2 } }, z { { -4306, 10, -4 }, { 1384, 10, -4 }, { 6808, 10, -4 }, { 1603, 10, -4 }, { -677, 10, -4 }, { -3672, 10, -4 }, { 2617, 10, -4 }, { -11675, 10, -4 }, { 12435, 10, -4 }, { -12569, 10, -4 }, { 11449, 10, -4 }, { -286, 10, -3 }, { 2925, 10, -4 }, { -386, 10, -4 }, { -461, 10, -4 }, { -2306, 10, -4 }, { 8014, 10, -4 }, { -3689, 10, -4 }, { -601, 10, -4 }, { 3156, 10, -4 }, { 2808, 10, -4 }, { -8277, 10, -4 }, { -12064, 10, -4 }, { 11071, 10, -4 }, { -12135, 10, -4 }, { 11001, 10, -4 }, { 406, 10, -4 }, { 3029, 10, -4 }, { -18448, 10, -4 }, { -15341, 10, -4 }, { 10349, 10, -4 }, { 22726, 10, -4 }, { -22803, 10, -4 }, { -10452, 10, -4 }, { 15132, 10, -4 }, { 17963, 10, -4 }, { -5931, 10, -4 }, { -3304, 10, -4 }, { 9949, 10, -4 }, { 18178, 10, -4 }, { 8369, 10, -4 }, { -11479, 10, -4 }, { 542, 10, -3 }, { 6217, 10, -4 }, { -6827, 10, -4 }, { 9882, 10, -4 }, { -9401, 10, -4 }, { -17979, 10, -4 }, { -21157, 10, -4 }, { 20204, 10, -4 }, { -21313, 10, -4 }, { 20197, 10, -4 }, { 906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BCD9B00000001" }, { 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 { 797136, 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 { 51001, 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 { "10254770 206 17759794850580846418", "10411042 1 17905608057933967483", "107951 10 18261397715089060939", "10906281 52 17631469915824519984", "10940486 97 18261401091186459724", "11045977 3 18273213102086344520", "11524674 6 17989201512936664286", "11578080 2 17416114212541169673", "11796584 16 18412826872583769226", "12236239 1 17240490178009635524", "12293681 160 17845086269147981849", "12293681 4 17846787299139728281", "12549972 3 17702929452803521696", "12597179 24 18201158758579011294", "12616971 3 17167864192943042940", "12633257 1 16341471364638180602", "12643181 29 18340489968275235630", "12788726 201 17972898117929309399", "13583140 156 17845931948466545576", "14028597 1 17700984241110046225", "14659021 117 18122332743244820474", "14790565 3 18122624950980553497", "14844126 61 18340485693780618635", "14866123 147 18409728486912830635", "15042514 8 18336834212097268307", "15131766 46 15070907574683290198", "15230672 131 18263645066229380354", "15250474 111 18260815013388115194", "15439362 3 17829605064235778061", "15849732 13 17894915109521106341", "15927050 60 18411415068972456679", "15961568 22 16824454494385913363", "18681886 176 18259703380856519425", "19141452 34 18335139791358498852", "19301679 30 18120664787999953555", "19958102 18 18335978658395163462", "20197701 30 18264770969892301669", "20554085 129 18055330484601701033", "20681677 155 18408038503191126512", "21033648 29 18267850727315905072", "21133410 171 17331057088677683618", "21133410 52 15752312576484582964", "21133665 82 18195815064145381398", "21236236 1 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datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 35, 16, 33, 29, 18, 19, 17, 6, 38, 39, 43, 2, 13, 23, 41, 44, 31, 37, 26, 40, 36, 3, 30, 32, 24, 34, 15, 21, 42, 22, 10, 8, 11, 25, 12, 28, 14, 5, 7, 27, 9, 4 } } } } }, 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 -0.16", "13 -0.07", "14 0.17", "15 0.05", "16 0.24", "17 0.37", "18 0.37", "19 0.1", "2 -0.56", "20 -0.18", "21 0.28", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.05", "3 -0.85", "39 0.4", "4 0.33", "44 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 0.37" } }, { 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 { 64, 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 { "10", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 cation", "3 4 6 16 cation", "5 1 4 16 20 27 rings", "5 4 6 13 14 16 rings", "6 15 19 23 24 25 26 rings", "6 2 5 17 18 21 22 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 } } }