PC-Compounds ::= { { id { id cid 53383340 }, 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, 54, 55, 56, 57, 58 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 17, 26, 34, 8, 12, 17, 9, 11, 36, 18, 20, 21, 25, 10, 11, 35, 13, 14, 15, 16, 19, 18, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 23, 20, 24, 25, 46, 26, 28, 27, 47, 30, 48, 29, 49, 50, 32, 29, 51, 31, 52, 53, 31, 54, 55, 33, 56, 34, 57, 58 }, order { double, double, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 11, below 35, parity any, type tetrahedral } }, 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, 54, 55, 56, 57, 58 }, conformers { { x { { -19229, 10, -4 }, { 10138, 10, -4 }, { 33791, 10, -4 }, { -949, 10, -4 }, { -35797, 10, -4 }, { 21696, 10, -4 }, { -3066, 10, -4 }, { -12675, 10, -4 }, { -47196, 10, -4 }, { -9051, 10, -4 }, { -2266, 10, -3 }, { -754, 10, -4 }, { -4673, 10, -3 }, { -60086, 10, -4 }, { -46718, 10, -4 }, { 183, 10, -4 }, { 9737, 10, -4 }, { 10551, 10, -4 }, { -15231, 10, -4 }, { 21725, 10, -4 }, { 2917, 10, -4 }, { -11483, 10, -4 }, { 6611, 10, -4 }, { 10982, 10, -4 }, { -11917, 10, -4 }, { 339, 10, -2 }, { -10943, 10, -4 }, { 12091, 10, -4 }, { 287, 10, -4 }, { 15742, 10, -4 }, { 18484, 10, -4 }, { 45964, 10, -4 }, { 53769, 10, -4 }, { 45917, 10, -4 }, { -17281, 10, -4 }, { -37555, 10, -4 }, { -38274, 10, -4 }, { -46029, 10, -4 }, { -5581, 10, -3 }, { -60588, 10, -4 }, { -60641, 10, -4 }, { -68972, 10, -4 }, { -38128, 10, -4 }, { -46304, 10, -4 }, { -55687, 10, -4 }, { -22375, 10, -4 }, { -20619, 10, -4 }, { 4506, 10, -4 }, { 19745, 10, -4 }, { -16405, 10, -4 }, { -1933, 10, -3 }, { 14408, 10, -4 }, { 73, 10, -3 }, { 20606, 10, -4 }, { 25575, 10, -4 }, { 48844, 10, -4 }, { 63854, 10, -4 }, { 47411, 10, -4 } }, y { { -7164, 10, -4 }, { 6448, 10, -4 }, { 2919, 10, -4 }, { -7339, 10, -4 }, { -1531, 10, -4 }, { -24085, 10, -4 }, { 4285, 10, -3 }, { 1285, 10, -4 }, { -4544, 10, -4 }, { 15887, 10, -4 }, { -3105, 10, -4 }, { -1972, 10, -3 }, { -19336, 10, -4 }, { -1658, 10, -4 }, { 4216, 10, -4 }, { 22131, 10, -4 }, { -3514, 10, -4 }, { -27867, 10, -4 }, { 23112, 10, -4 }, { -1277, 10, -3 }, { 35814, 10, -4 }, { -24078, 10, -4 }, { 15094, 10, -4 }, { -40217, 10, -4 }, { 36451, 10, -4 }, { -8931, 10, -4 }, { -36389, 10, -4 }, { 42011, 10, -4 }, { -44473, 10, -4 }, { 21541, 10, -4 }, { 35016, 10, -4 }, { -15316, 10, -4 }, { -6848, 10, -4 }, { 411, 10, -3 }, { 517, 10, -4 }, { 2101, 10, -4 }, { -21782, 10, -4 }, { -25772, 10, -4 }, { -22183, 10, -4 }, { 8856, 10, -4 }, { -7727, 10, -4 }, { -3831, 10, -4 }, { 2075, 10, -4 }, { 14854, 10, -4 }, { 2692, 10, -4 }, { 1915, 10, -3 }, { -18376, 10, -4 }, { 4737, 10, -4 }, { -46597, 10, -4 }, { 42602, 10, -4 }, { -39673, 10, -4 }, { 52561, 10, -4 }, { -54057, 10, -4 }, { 16106, 10, -4 }, { 40133, 10, -4 }, { -24877, 10, -4 }, { -852, 10, -3 }, { 13127, 10, -4 } }, z { { 18204, 10, -4 }, { 12577, 10, -4 }, { 19665, 10, -4 }, { -2613, 10, -4 }, { 2929, 10, -4 }, { -789, 10, -4 }, { 1236, 10, -4 }, { -3527, 10, -4 }, { 11286, 10, -4 }, { -2139, 10, -4 }, { 7118, 10, -4 }, { -9599, 10, -4 }, { 15251, 10, -4 }, { 3506, 10, -4 }, { 23858, 10, -4 }, { -10634, 10, -4 }, { 5454, 10, -4 }, { -8337, 10, -4 }, { 7965, 10, -4 }, { 5501, 10, -4 }, { -8562, 10, -4 }, { -17544, 10, -4 }, { -20959, 10, -4 }, { -14966, 10, -4 }, { 9217, 10, -4 }, { 13012, 10, -4 }, { -24103, 10, -4 }, { -17003, 10, -4 }, { -22808, 10, -4 }, { -29254, 10, -4 }, { -27269, 10, -4 }, { 14711, 10, -4 }, { 22938, 10, -4 }, { 25678, 10, -4 }, { -13431, 10, -4 }, { -6396, 10, -4 }, { 21748, 10, -4 }, { 6401, 10, -4 }, { 20696, 10, -4 }, { 442, 10, -4 }, { -5608, 10, -4 }, { 9536, 10, -4 }, { 30284, 10, -4 }, { 21243, 10, -4 }, { 29978, 10, -4 }, { 15036, 10, -4 }, { -18796, 10, -4 }, { -23327, 10, -4 }, { -14054, 10, -4 }, { 16948, 10, -4 }, { -30174, 10, -4 }, { -15661, 10, -4 }, { -27891, 10, -4 }, { -37297, 10, -4 }, { -3371, 10, -3 }, { 10574, 10, -4 }, { 26433, 10, -4 }, { 31435, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90AC00000001" }, { 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 { 113132, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6098, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17988925557383429386", "10305334 12 17553475182683483424", "11115154 58 16050076620144995335", "11297750 10 17620484506304698127", "11578080 2 17554347825136461528", "12058002 1 18122659134709626779", "12160290 23 17540766735009728216", "12293681 160 15961170315400325031", "12422481 6 18338231566099375275", "133893 2 17102247687658621096", "14028597 1 17042039637681239210", "140371 6 18337966575903511137", "14400156 260 17337600398686647479", "14400156 266 18055623169168345062", "14840074 17 18411694409265245842", "14856354 85 17531814520622831714", "14955137 171 18337117868431984006", "15219462 58 17342101394782432776", "15324884 4 18122910828636404895", "15420108 30 18125723628092771761", "15463212 79 17253442708711212949", "15775530 1 17692533308280599575", "17980427 23 18335139757025445881", "1813 80 18113903732054359121", "18365409 1 17702648012836103951", "19319366 153 17466243228237373949", "1979834 28 18272384040085464619", "20600515 1 17605273969756495517", "20642791 13 18194116318569489785", "20739085 24 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"2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1478801, 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 { 3482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 36, 26, 32, 43, 27, 41, 10, 31, 23, 8, 16, 35, 20, 28, 39, 30, 17, 33, 4, 40, 15, 29, 42, 22, 44, 19, 12, 6, 21, 25, 37, 14, 11, 38, 5, 3, 13, 9, 24, 7, 2, 18 } } } } }, 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 { "44", "1 -0.57", "10 -0.14", "11 0.57", "12 0.12", "17 0.63", "18 0.18", "19 -0.15", "2 -0.57", "20 0.53", "21 0.31", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.01", "36 0.37", "4 -0.48", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.63", "7 -0.62", "8 0.5", "9 0.3" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 9 13 14 15 hydrophobe", "5 3 26 32 33 34 rings", "6 12 18 22 24 27 29 rings", "6 16 21 23 28 30 31 rings", "6 4 6 12 17 18 20 rings", "6 7 10 16 19 21 25 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }