PC-Compounds ::= { { id { id cid 45487447 }, 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 }, element { s, s, f, o, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 19, 22, 22, 26, 30, 12, 13, 10, 11, 14, 17, 18, 18, 20, 44, 21, 24, 22, 25, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 17, 40, 18, 41, 19, 42, 43, 21, 45, 46, 23, 27, 47, 28, 29, 26, 30, 31, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, 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, 57 }, conformers { { x { { 12945, 10, -4 }, { 432, 10, -3 }, { -41743, 10, -4 }, { -50551, 10, -4 }, { -2586, 10, -3 }, { 12654, 10, -4 }, { 20838, 10, -4 }, { 41847, 10, -4 }, { -1139, 10, -3 }, { -32401, 10, -4 }, { -29908, 10, -4 }, { -47481, 10, -4 }, { -45122, 10, -4 }, { -13015, 10, -4 }, { -10807, 10, -4 }, { -2403, 10, -4 }, { 2095, 10, -4 }, { 10124, 10, -4 }, { 4833, 10, -4 }, { 34505, 10, -4 }, { 37157, 10, -4 }, { 797, 10, -4 }, { 34732, 10, -4 }, { 44212, 10, -4 }, { -1856, 10, -3 }, { -11732, 10, -4 }, { 37284, 10, -4 }, { 42116, 10, -4 }, { 49393, 10, -4 }, { -32627, 10, -4 }, { -16253, 10, -4 }, { -2853, 10, -3 }, { -30353, 10, -4 }, { -26106, 10, -4 }, { -25914, 10, -4 }, { -5179, 10, -3 }, { -52274, 10, -4 }, { -48175, 10, -4 }, { -49421, 10, -4 }, { -1895, 10, -3 }, { -3676, 10, -4 }, { -4332, 10, -4 }, { 11465, 10, -4 }, { 18603, 10, -4 }, { 41001, 10, -4 }, { 37171, 10, -4 }, { 31009, 10, -4 }, { 35517, 10, -4 }, { 44141, 10, -4 }, { 59304, 10, -4 }, { 50273, 10, -4 }, { 42609, 10, -4 }, { -3399, 10, -3 }, { -35466, 10, -4 }, { -26249, 10, -4 }, { -9487, 10, -4 }, { -16659, 10, -4 } }, y { { -20587, 10, -4 }, { -25768, 10, -4 }, { -28327, 10, -4 }, { 23299, 10, -4 }, { 18997, 10, -4 }, { 12257, 10, -4 }, { 30356, 10, -4 }, { 3309, 10, -4 }, { -28853, 10, -4 }, { 8115, 10, -4 }, { 32537, 10, -4 }, { 10346, 10, -4 }, { 33465, 10, -4 }, { 16749, 10, -4 }, { 6502, 10, -4 }, { 24753, 10, -4 }, { 4685, 10, -4 }, { 22119, 10, -4 }, { -6217, 10, -4 }, { 26448, 10, -4 }, { 14013, 10, -4 }, { -25392, 10, -4 }, { 14085, 10, -4 }, { -7849, 10, -4 }, { -32066, 10, -4 }, { -31009, 10, -4 }, { 2421, 10, -4 }, { -88, 10, -2 }, { -19695, 10, -4 }, { -36271, 10, -4 }, { -33623, 10, -4 }, { 8059, 10, -4 }, { -1699, 10, -4 }, { 40032, 10, -4 }, { 3474, 10, -3 }, { 9288, 10, -4 }, { 2929, 10, -4 }, { 4317, 10, -3 }, { 32551, 10, -4 }, { 21, 10, -3 }, { 32756, 10, -4 }, { -9502, 10, -4 }, { -2399, 10, -4 }, { 39804, 10, -4 }, { 34471, 10, -4 }, { 24895, 10, -4 }, { 22891, 10, -4 }, { 2077, 10, -4 }, { -17957, 10, -4 }, { -22483, 10, -4 }, { -17536, 10, -4 }, { -28205, 10, -4 }, { -46464, 10, -4 }, { -36285, 10, -4 }, { -38076, 10, -4 }, { -40548, 10, -4 }, { -24313, 10, -4 } }, z { { 21461, 10, -4 }, { -7551, 10, -4 }, { -3491, 10, -4 }, { -1234, 10, -3 }, { 377, 10, -4 }, { 15552, 10, -4 }, { 2401, 10, -4 }, { 2371, 10, -4 }, { 12745, 10, -4 }, { -702, 10, -3 }, { -3555, 10, -4 }, { -719, 10, -3 }, { -392, 10, -3 }, { 5438, 10, -4 }, { 14574, 10, -4 }, { 1353, 10, -4 }, { 19288, 10, -4 }, { 6658, 10, -4 }, { 29102, 10, -4 }, { 3602, 10, -4 }, { -4426, 10, -4 }, { 924, 10, -3 }, { -18068, 10, -4 }, { -4891, 10, -4 }, { 1385, 10, -4 }, { -1055, 10, -3 }, { -25193, 10, -4 }, { -18553, 10, -4 }, { 2561, 10, -4 }, { 3005, 10, -4 }, { -24362, 10, -4 }, { -17285, 10, -4 }, { -2616, 10, -4 }, { 3486, 10, -4 }, { -13532, 10, -4 }, { 284, 10, -3 }, { -13658, 10, -4 }, { -7958, 10, -4 }, { 6129, 10, -4 }, { 18028, 10, -4 }, { -5867, 10, -4 }, { 34132, 10, -4 }, { 36945, 10, -4 }, { -524, 10, -4 }, { -91, 10, -4 }, { 14127, 10, -4 }, { -23194, 10, -4 }, { -35901, 10, -4 }, { -24003, 10, -4 }, { -1154, 10, -4 }, { 13259, 10, -4 }, { 1387, 10, -4 }, { -752, 10, -4 }, { 13578, 10, -4 }, { -24567, 10, -4 }, { -29482, 10, -4 }, { -30116, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6155700000002" }, { 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 { 828679, 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 { 55823, 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 { "10675989 125 17902792195231553120", "11578080 2 16986583419518686698", "11621639 254 16964117193546479180", "12156800 1 18339903979441810418", "12422481 6 17910432607476783635", "12788726 201 17755585184832726360", "14114207 22 17026003922875121586", "14251751 93 18336261340342021211", "14251757 17 18200316640098902046", "14289585 56 17096358441308224876", "15297060 5 17986948553207866138", "15484559 13 18122337974356270205", "15664445 248 17111850363023504737", "15968369 153 18057020601899024103", "161222 10 17269425986957375215", "17492 54 18265903458068135458", "17977149 70 18338796831388562225", "19315092 285 13757221853663159764", "20775438 99 18200856427510091398", "21285901 2 17911527810771851750", "21304303 94 18341609248893137397", "21857420 4 17689135134709045717", "22907989 373 17389692952267977180", "238 59 18120392968493871512", "26353 1 17691413326738074244", "3298306 158 18337111142555539589", "3493558 16 18265621982923426007", "35225 105 18197528210297613430", "38695281 34 18192430766785277001", "463206 1 18267586806138596852", "6669772 16 18410565211129793496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60762, 10, -2 }, { 919, 10, -2 }, { 55, 10, -1 }, { 225, 10, -2 }, { 31, 10, -2 }, { 227, 10, -2 }, { -25, 10, -2 }, { -387, 10, -2 }, { 491, 10, -2 }, { -504, 10, -2 }, { 75, 10, -2 }, { 121, 10, -2 }, { 102, 10, -2 }, { 9, 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 { 1265984, 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 { 3485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 149, 22, 179, 122, 119, 29, 201, 196, 139, 11, 68, 199, 191, 65, 32, 20, 73, 36, 40, 25, 111, 211, 90, 19, 217, 171, 176, 172, 89, 110, 117, 84, 77, 51, 30, 24, 115, 34, 100, 126, 6, 75, 17, 144, 118, 78, 43, 10, 98, 202, 26, 105, 52, 58, 207, 168, 107, 72, 208, 64, 137, 152, 161, 187, 148, 121, 56, 13, 154, 150, 47, 42, 163, 101, 129, 103, 165, 134, 102, 145, 76, 130, 184, 188, 170, 177, 174, 27, 125, 175, 94, 57, 131, 141, 205, 189, 169, 12, 60, 128, 106, 85, 53, 87, 216, 160, 186, 113, 198, 206, 104, 86, 38, 197, 63, 124, 46, 155, 44, 69, 185, 81, 39, 142, 212, 55, 164, 159, 190, 21, 214, 109, 162, 166, 181, 1, 127, 108, 146, 200, 135, 204, 167, 132, 80, 35, 203, 158, 71, 45, 5, 193, 195, 37, 49, 209, 82, 93, 143, 218, 215, 183, 133, 140, 173, 136, 147, 16, 41, 210, 138, 151, 31, 88, 54, 213, 79, 116, 67, 83, 18, 120, 219, 112, 59, 192, 114, 97, 99, 156, 23, 66, 96, 153, 61, 182, 33, 178, 9, 157, 14, 95, 50, 180, 15, 92, 7, 48, 123, 74, 8, 3, 28, 194, 4, 91, 62, 70 } } } } }, 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 { "37", "1 -0.29", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.1", "15 -0.15", "16 -0.15", "17 0.17", "18 0.41", "19 0.37", "2 -0.08", "20 0.51", "21 0.17", "22 0.43", "23 -0.15", "24 0.17", "25 0.05", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.34", "30 0.52", "31 0.18", "4 -0.56", "40 0.15", "41 0.15", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "6 -0.62", "7 -0.87", "8 -0.62", "9 -0.57" } }, { 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 { 92, 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 { "11", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 2 9 22 25 26 rings", "6 4 5 10 11 12 13 rings", "6 6 14 15 16 17 18 rings", "6 8 21 23 24 27 28 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 2 } } }