PC-Compounds ::= { { id { id cid 71351 }, 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 }, element { f, 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, 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, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 5, 18, 21, 11, 12, 13, 14, 21, 23, 28, 20, 23, 9, 10, 14, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 17, 43, 44, 18, 19, 20, 21, 22, 24, 45, 26, 25, 46, 27, 25, 47, 48, 49, 50, 29, 31, 30, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 94877, 10, -4 }, { 62175, 10, -4 }, { -31164, 10, -4 }, { 219, 10, -3 }, { 48398, 10, -4 }, { -5296, 10, -3 }, { -57174, 10, -4 }, { 30649, 10, -4 }, { 24919, 10, -4 }, { 21655, 10, -4 }, { 1019, 10, -3 }, { 7048, 10, -4 }, { -11935, 10, -4 }, { 45135, 10, -4 }, { -20166, 10, -4 }, { 5618, 10, -3 }, { -34714, 10, -4 }, { 66791, 10, -4 }, { 58663, 10, -4 }, { -43861, 10, -4 }, { -39301, 10, -4 }, { 80032, 10, -4 }, { -61355, 10, -4 }, { 71893, 10, -4 }, { 82362, 10, -4 }, { -40369, 10, -4 }, { -75934, 10, -4 }, { -58036, 10, -4 }, { -80078, 10, -4 }, { -70961, 10, -4 }, { -85148, 10, -4 }, { 30192, 10, -4 }, { 30677, 10, -4 }, { 25866, 10, -4 }, { 22357, 10, -4 }, { 25107, 10, -4 }, { 65, 10, -2 }, { 9334, 10, -4 }, { 597, 10, -3 }, { 1771, 10, -4 }, { -13349, 10, -4 }, { -15425, 10, -4 }, { -18742, 10, -4 }, { -17242, 10, -4 }, { 5065, 10, -3 }, { 88074, 10, -4 }, { 74043, 10, -4 }, { -29634, 10, -4 }, { -44546, 10, -4 }, { -44639, 10, -4 }, { -51096, 10, -4 }, { -90475, 10, -4 }, { -74775, 10, -4 }, { -95457, 10, -4 }, { -81991, 10, -4 }, { -85202, 10, -4 } }, y { { -17121, 10, -4 }, { 16417, 10, -4 }, { -17282, 10, -4 }, { 9884, 10, -4 }, { 17051, 10, -4 }, { -10305, 10, -4 }, { 12799, 10, -4 }, { 2812, 10, -4 }, { 12832, 10, -4 }, { 2293, 10, -4 }, { 9908, 10, -4 }, { -25, 10, -3 }, { 7648, 10, -4 }, { 5546, 10, -4 }, { 8194, 10, -4 }, { -2786, 10, -4 }, { 5869, 10, -4 }, { 4574, 10, -4 }, { -15428, 10, -4 }, { 15319, 10, -4 }, { -8371, 10, -4 }, { 285, 10, -4 }, { 531, 10, -4 }, { -20068, 10, -4 }, { -12339, 10, -4 }, { 29908, 10, -4 }, { -2488, 10, -4 }, { -23229, 10, -4 }, { -15219, 10, -4 }, { -25893, 10, -4 }, { 8908, 10, -4 }, { -712, 10, -3 }, { 12427, 10, -4 }, { 23089, 10, -4 }, { 11716, 10, -4 }, { -5622, 10, -4 }, { 17674, 10, -4 }, { 302, 10, -4 }, { -10369, 10, -4 }, { 5, 10, -3 }, { -2005, 10, -4 }, { 15425, 10, -4 }, { 17843, 10, -4 }, { 758, 10, -4 }, { -21546, 10, -4 }, { 6337, 10, -4 }, { -29839, 10, -4 }, { 31902, 10, -4 }, { 33886, 10, -4 }, { 35585, 10, -4 }, { -31253, 10, -4 }, { -1787, 10, -3 }, { -36024, 10, -4 }, { 553, 10, -3 }, { 14057, 10, -4 }, { 16113, 10, -4 } }, z { { 2142, 10, -4 }, { -8761, 10, -4 }, { -7009, 10, -4 }, { 2968, 10, -4 }, { -706, 10, -3 }, { -2292, 10, -4 }, { 1269, 10, -4 }, { 216, 10, -3 }, { 12315, 10, -4 }, { -10297, 10, -4 }, { 15291, 10, -4 }, { -6495, 10, -4 }, { 6048, 10, -4 }, { -1206, 10, -4 }, { -6741, 10, -4 }, { 1081, 10, -4 }, { -3842, 10, -4 }, { -3898, 10, -4 }, { 6626, 10, -4 }, { -926, 10, -4 }, { -4573, 10, -4 }, { -3821, 10, -4 }, { 563, 10, -4 }, { 6869, 10, -4 }, { 1735, 10, -4 }, { 471, 10, -4 }, { 2913, 10, -4 }, { -2879, 10, -4 }, { 2175, 10, -4 }, { -79, 10, -3 }, { 5965, 10, -4 }, { 6855, 10, -4 }, { 21644, 10, -4 }, { 8506, 10, -4 }, { -15898, 10, -4 }, { -1707, 10, -3 }, { 22102, 10, -4 }, { 2054, 10, -3 }, { -2377, 10, -4 }, { -16049, 10, -4 }, { 11097, 10, -4 }, { 12958, 10, -4 }, { -11769, 10, -4 }, { -14193, 10, -4 }, { 10647, 10, -4 }, { -7819, 10, -4 }, { 11118, 10, -4 }, { 762, 10, -4 }, { 9791, 10, -4 }, { -7864, 10, -4 }, { -5123, 10, -4 }, { 379, 10, -3 }, { -1282, 10, -4 }, { 747, 10, -3 }, { 15097, 10, -4 }, { -228, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000116B700000004" }, { 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 { 613035, 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 { 40729, 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 { "10 15 17489304217835857428", "100830 39 18410854318094850173", "10299344 5 18408323289160250203", "10674148 151 18411979169765344539", "11524674 6 16702022011106821007", "11646440 116 16128657453287062936", "117089 54 17826520160921018891", "11719270 70 17917713483392158246", "11991303 11 14562823178441583184", "12082328 90 18411698768425202661", "12089408 11 18409168826476563916", "12166972 35 18334296495699486284", "125118 31 9655581816092583822", "13673619 4 18131068268601206113", "13885169 127 18411418384380695465", "14118638 360 14924212799210921621", "14251764 18 18411418427298655103", "15183329 4 17530679901493936754", "15198563 99 15357972305802098614", "15352257 5 18411981373046974635", "17324776 126 16982067799160187751", "18608769 82 18342458166733906135", "19301679 30 17845097264907356454", "19841028 212 18266739074944360922", "20105231 36 17821734948929861331", "2026 5 18042399137370294554", "21150785 3 17240482515987789978", "21267235 1 18410293636020856433", "21315759 40 18335708238458881572", "21315763 28 18408323289524572028", "21781051 124 18060429023483743014", "21792934 111 16917343728144497488", "21792938 703 17313675966010119091", "21792961 116 17917429783020961909", "22956985 138 17413888535616137846", "232437 2 18408605873277870267", "23516275 137 18267041478252460378", "23522609 53 18194994965256444585", "23559900 14 18268422607333983577", "23569943 247 17170381924078159338", "23576562 1 13335319626648346978", "249057 25 18261126165729322948", "249057 3 15719398359966151338", "3178227 256 17131833188126051232", "3383291 50 16702303477187836455", "397638 26 17060614516501186830", "4073 2 17895481440088309442", "4098825 35 18335138669971055921", "4107672 100 18187357693750653469", "4339292 15 17917419961448569479", "439807 62 18411982472595084058", "44389302 135 18342451492814463226", "45377200 153 17241054322486089067", "4625314 4 18334858329356705269", "5283156 175 18408042905173973420", "5937810 71 12540964167624432159", "67123 10 18409167723645804332", "9831232 110 18267024960593651734", "99344 41 18409730621110494023", "999808 66 18114189674562215267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59903, 10, -2 }, { 3073, 10, -2 }, { 235, 10, -2 }, { 93, 10, -2 }, { 1504, 10, -2 }, { 35, 10, -2 }, { -12, 10, -2 }, { 1387, 10, -2 }, { -139, 10, -2 }, { -23, 10, -1 }, { -7, 10, -2 }, { 51, 10, -2 }, { -15, 10, -2 }, { -128, 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 { 131156, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 81, 29, 87, 30, 73, 67, 76, 85, 6, 63, 41, 78, 34, 94, 77, 8, 48, 96, 1, 79, 86, 80, 47, 13, 82, 52, 95, 38, 9, 68, 36, 61, 62, 46, 2, 92, 45, 88, 72, 49, 57, 35, 65, 31, 11, 74, 50, 3, 66, 84, 91, 60, 10, 33, 7, 56, 44, 21, 89, 64, 40, 17, 59, 18, 69, 12, 98, 39, 54, 5, 43, 97, 99, 27, 90, 93, 20, 70, 32, 53, 26, 42, 28, 24, 83, 75, 55, 15, 14, 37, 58, 16, 19, 51, 25, 22, 23, 71 } } } } }, 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 { "34", "1 -0.19", "11 0.27", "12 0.27", "13 0.27", "14 0.11", "15 0.14", "17 -0.12", "18 0.14", "19 -0.15", "2 -0.02", "20 0.03", "21 0.62", "22 -0.15", "23 0.5", "24 -0.15", "25 0.19", "26 0.14", "27 -0.12", "28 -0.04", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "5 -0.41", "51 0.15", "52 0.15", "53 0.15", "6 -0.23", "7 -0.62", "8 0.18" } }, { 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 3 acceptor", "1 4 cation", "1 5 acceptor", "5 2 5 14 16 18 rings", "6 16 18 19 22 24 25 rings", "6 4 8 9 10 11 12 rings", "6 6 23 27 28 29 30 rings", "6 6 7 17 20 21 23 rings" } } }, count { heavy-atom 31, 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 } } }