PC-Compounds ::= { { id { id cid 71464725 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { p, o, o, 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, 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, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 5, 6, 7, 8, 30, 38, 30, 29, 31, 9, 12, 10, 13, 11, 14, 15, 16, 17, 39, 18, 40, 19, 41, 20, 42, 21, 43, 22, 44, 26, 45, 46, 47, 23, 48, 24, 49, 25, 50, 23, 51, 24, 52, 25, 53, 54, 55, 56, 27, 57, 28, 58, 29, 30, 59, 32, 60, 61, 33, 34, 35, 62, 36, 63, 37, 64, 37, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 45, right 26, rtop 27, rbottom 57, parity any, type planar }, planar { left 27, ltop 26, lbottom 58, right 28, rtop 30, rbottom 29, parity opposite, type planar } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 32758, 10, -4 }, { -27908, 10, -4 }, { -47814, 10, -4 }, { -46156, 10, -4 }, { 30822, 10, -4 }, { 42338, 10, -4 }, { 37161, 10, -4 }, { 16666, 10, -4 }, { 38827, 10, -4 }, { 36085, 10, -4 }, { 30398, 10, -4 }, { 21282, 10, -4 }, { 56178, 10, -4 }, { 47413, 10, -4 }, { 7404, 10, -4 }, { 1306, 10, -3 }, { 37292, 10, -4 }, { 43669, 10, -4 }, { 33886, 10, -4 }, { 19746, 10, -4 }, { 63764, 10, -4 }, { 50902, 10, -4 }, { 27751, 10, -4 }, { 57509, 10, -4 }, { 44139, 10, -4 }, { -5704, 10, -4 }, { -14409, 10, -4 }, { -27593, 10, -4 }, { -33835, 10, -4 }, { -35838, 10, -4 }, { -50064, 10, -4 }, { -64314, 10, -4 }, { -74611, 10, -4 }, { -67242, 10, -4 }, { -87836, 10, -4 }, { -80466, 10, -4 }, { -90763, 10, -4 }, { -34497, 10, -4 }, { 46289, 10, -4 }, { 25405, 10, -4 }, { 22179, 10, -4 }, { 14496, 10, -4 }, { 61141, 10, -4 }, { 52711, 10, -4 }, { 11854, 10, -4 }, { 19814, 10, -4 }, { 3198, 10, -4 }, { 43509, 10, -4 }, { 38807, 10, -4 }, { 28566, 10, -4 }, { 12224, 10, -4 }, { 74537, 10, -4 }, { 58837, 10, -4 }, { 26531, 10, -4 }, { 63414, 10, -4 }, { 4683, 10, -3 }, { -9858, 10, -4 }, { -9316, 10, -4 }, { -27539, 10, -4 }, { -48873, 10, -4 }, { -43516, 10, -4 }, { -7246, 10, -3 }, { -5931, 10, -3 }, { -95854, 10, -4 }, { -82747, 10, -4 }, { -10106, 10, -3 }, { -27076, 10, -4 }, { -38713, 10, -4 }, { -42308, 10, -4 } }, y { { -3501, 10, -4 }, { 3968, 10, -3 }, { 29011, 10, -4 }, { 732, 10, -4 }, { 8118, 10, -4 }, { 2429, 10, -4 }, { -19733, 10, -4 }, { -5332, 10, -4 }, { 19531, 10, -4 }, { 5908, 10, -4 }, { -25693, 10, -4 }, { 5898, 10, -4 }, { 3643, 10, -4 }, { -26621, 10, -4 }, { 5833, 10, -4 }, { -16963, 10, -4 }, { 28726, 10, -4 }, { 10601, 10, -4 }, { -38541, 10, -4 }, { 15094, 10, -4 }, { 8336, 10, -4 }, { -3947, 10, -3 }, { 26508, 10, -4 }, { 11816, 10, -4 }, { -4543, 10, -3 }, { 493, 10, -3 }, { 1653, 10, -3 }, { 16608, 10, -4 }, { 3343, 10, -4 }, { 28924, 10, -4 }, { -12908, 10, -4 }, { -15754, 10, -4 }, { -13282, 10, -4 }, { -20869, 10, -4 }, { -15926, 10, -4 }, { -23514, 10, -4 }, { -21042, 10, -4 }, { 52379, 10, -4 }, { 21571, 10, -4 }, { 523, 10, -3 }, { -20904, 10, -4 }, { -2526, 10, -4 }, { 1041, 10, -4 }, { -22452, 10, -4 }, { 15624, 10, -4 }, { -2537, 10, -3 }, { -1844, 10, -3 }, { 37626, 10, -4 }, { 13322, 10, -4 }, { -43222, 10, -4 }, { 13439, 10, -4 }, { 93, 10, -2 }, { -44864, 10, -4 }, { 33686, 10, -4 }, { 15477, 10, -4 }, { -55447, 10, -4 }, { -4933, 10, -4 }, { 25913, 10, -4 }, { -4319, 10, -4 }, { -14602, 10, -4 }, { -20169, 10, -4 }, { -9278, 10, -4 }, { -22818, 10, -4 }, { -13997, 10, -4 }, { -27492, 10, -4 }, { -23099, 10, -4 }, { 60113, 10, -4 }, { 54218, 10, -4 }, { 5278, 10, -3 } }, z { { -64, 10, -4 }, { -2521, 10, -4 }, { 2418, 10, -4 }, { -21, 10, -4 }, { 13044, 10, -4 }, { -13617, 10, -4 }, { 5196, 10, -4 }, { -667, 10, -3 }, { 13488, 10, -4 }, { -25589, 10, -4 }, { 1584, 10, -3 }, { 22975, 10, -4 }, { -12367, 10, -4 }, { -1286, 10, -4 }, { -5949, 10, -4 }, { -12294, 10, -4 }, { 23864, 10, -4 }, { -36312, 10, -4 }, { 20001, 10, -4 }, { 3335, 10, -3 }, { -23092, 10, -4 }, { 2875, 10, -4 }, { 33795, 10, -4 }, { -35064, 10, -4 }, { 13518, 10, -4 }, { -3179, 10, -4 }, { -2538, 10, -4 }, { 151, 10, -4 }, { 2728, 10, -4 }, { -21, 10, -4 }, { 342, 10, -3 }, { -416, 10, -4 }, { 8664, 10, -4 }, { -13057, 10, -4 }, { 5102, 10, -4 }, { -1662, 10, -3 }, { -754, 10, -3 }, { -2212, 10, -4 }, { 5904, 10, -4 }, { -27174, 10, -4 }, { 20929, 10, -4 }, { 22681, 10, -4 }, { -3062, 10, -4 }, { -9757, 10, -4 }, { -7612, 10, -4 }, { -13277, 10, -4 }, { -16599, 10, -4 }, { 24202, 10, -4 }, { -45636, 10, -4 }, { 28232, 10, -4 }, { 41008, 10, -4 }, { -22112, 10, -4 }, { -2215, 10, -4 }, { 41854, 10, -4 }, { -43412, 10, -4 }, { 16736, 10, -4 }, { -1508, 10, -4 }, { -4662, 10, -4 }, { 7533, 10, -4 }, { 14209, 10, -4 }, { -1592, 10, -4 }, { 18536, 10, -4 }, { -20227, 10, -4 }, { 12169, 10, -4 }, { -26465, 10, -4 }, { -10315, 10, -4 }, { -4362, 10, -4 }, { 7716, 10, -4 }, { -9865, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442771500000001" }, { 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 { 1128766, 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 { 30451, 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 { "10169797 241 17917985092332746860", "10462674 369 18272374161354988424", "10622 236 18261388898037874567", "11443803 9 17387137671136204644", "12633046 712 18195514909738721884", "13617811 41 18188208805401286405", "13636023 20 18337406937422746444", "13673619 4 17774736328400273541", "13782708 43 18060132129531916195", "14118638 360 18261117361135315879", "15082195 135 18041001773179022076", "15183329 4 15936396841976036511", "15336146 87 18409164428815473405", "15684393 108 18113339730762761759", "19315092 285 18201148880491925587", "20578428 11 18129941320753621488", "23522609 53 18122375452378642505", "4093350 32 13840530909233816025", "6058803 2 18044382612605272805", "9555976 147 18054230933976080665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76915, 10, -2 }, { 2217, 10, -2 }, { 543, 10, -2 }, { 316, 10, -2 }, { 5728, 10, -2 }, { 53, 10, -2 }, { 35, 10, -2 }, { -1577, 10, -2 }, { 862, 10, -2 }, { -33, 10, -2 }, { -254, 10, -2 }, { -746, 10, -2 }, { 173, 10, -2 }, { -25, 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 { 1632798, 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 { 4244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 24, 13, 12, 2, 25, 22, 23, 14, 26, 4, 17, 21, 15, 9, 16, 18, 20, 11, 3, 7, 19, 8, 10, 6 } } } } }, 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 { "64", "1 0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.03", "29 0.38", "3 -0.57", "30 0.71", "31 0.39", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.15", "4 -0.7", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.14", "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", "59 0.06", "6 -0.14", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 11, 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 { "6", "1 3 acceptor", "1 4 acceptor", "6 32 33 34 35 36 37 rings", "6 5 9 12 17 20 23 rings", "6 6 10 13 18 21 24 rings", "6 7 11 14 19 22 25 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }