PC-Compounds ::= { { id { id cid 69754028 }, 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 }, element { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 6, 10, 16, 22, 23, 44, 23, 8, 11, 12, 9, 10, 13, 9, 24, 17, 15, 25, 26, 27, 28, 29, 30, 14, 31, 16, 18, 16, 32, 33, 34, 35, 19, 20, 21, 36, 37, 23, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 14, lbottom 19, right 20, rtop 1, rbottom 23, parity any, 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 }, conformers { { x { { 25681, 10, -4 }, { -32706, 10, -4 }, { 11597, 10, -4 }, { 51061, 10, -4 }, { 50634, 10, -4 }, { -42768, 10, -4 }, { -15038, 10, -4 }, { -37671, 10, -4 }, { -24724, 10, -4 }, { -19581, 10, -4 }, { -51559, 10, -4 }, { -51067, 10, -4 }, { -1236, 10, -4 }, { 7742, 10, -4 }, { -10573, 10, -4 }, { 3073, 10, -4 }, { -20215, 10, -4 }, { 21968, 10, -4 }, { 27283, 10, -4 }, { 30397, 10, -4 }, { 2701, 10, -3 }, { 5801, 10, -4 }, { 44891, 10, -4 }, { -4514, 10, -3 }, { -60022, 10, -4 }, { -45735, 10, -4 }, { -55499, 10, -4 }, { -44871, 10, -4 }, { -59511, 10, -4 }, { -54991, 10, -4 }, { 266, 10, -3 }, { -14908, 10, -4 }, { -15042, 10, -4 }, { -13481, 10, -4 }, { -28643, 10, -4 }, { 21307, 10, -4 }, { 37442, 10, -4 }, { 32489, 10, -4 }, { 16734, 10, -4 }, { 31536, 10, -4 }, { 14014, 10, -4 }, { -832, 10, -4 }, { 897, 10, -4 }, { 60724, 10, -4 } }, y { { 356, 10, -4 }, { -10229, 10, -4 }, { -25322, 10, -4 }, { -946, 10, -4 }, { 11789, 10, -4 }, { 2, 10, -3 }, { 6622, 10, -4 }, { 14196, 10, -4 }, { 17555, 10, -4 }, { -6616, 10, -4 }, { -1604, 10, -4 }, { -297, 10, -3 }, { 8933, 10, -4 }, { -1679, 10, -4 }, { -17242, 10, -4 }, { -14772, 10, -4 }, { 31835, 10, -4 }, { 1229, 10, -4 }, { 2772, 10, -4 }, { 2135, 10, -4 }, { 17236, 10, -4 }, { -38351, 10, -4 }, { 5051, 10, -4 }, { 22038, 10, -4 }, { 5355, 10, -4 }, { 75, 10, -4 }, { -11812, 10, -4 }, { -2282, 10, -4 }, { 3925, 10, -4 }, { -13204, 10, -4 }, { 19094, 10, -4 }, { -27191, 10, -4 }, { 34718, 10, -4 }, { 33395, 10, -4 }, { 38723, 10, -4 }, { -3336, 10, -4 }, { -1246, 10, -4 }, { 2392, 10, -3 }, { 20939, 10, -4 }, { 17977, 10, -4 }, { -45502, 10, -4 }, { -39756, 10, -4 }, { -4069, 10, -3 }, { 751, 10, -4 } }, z { { 19431, 10, -4 }, { 1, 10, -1 }, { -4066, 10, -4 }, { 16745, 10, -4 }, { -2092, 10, -4 }, { 1811, 10, -4 }, { 139, 10, -4 }, { 2463, 10, -4 }, { 1713, 10, -4 }, { -135, 10, -4 }, { -1065, 10, -3 }, { 14352, 10, -4 }, { -107, 10, -3 }, { -2494, 10, -4 }, { -1539, 10, -4 }, { -2724, 10, -4 }, { 2379, 10, -4 }, { -3701, 10, -4 }, { -17881, 10, -4 }, { 6874, 10, -4 }, { -22654, 10, -4 }, { -4186, 10, -4 }, { 6286, 10, -4 }, { 3548, 10, -4 }, { -10646, 10, -4 }, { -19792, 10, -4 }, { -11349, 10, -4 }, { 23375, 10, -4 }, { 15446, 10, -4 }, { 14091, 10, -4 }, { -877, 10, -4 }, { -1627, 10, -4 }, { -6834, 10, -4 }, { 10874, 10, -4 }, { 3639, 10, -4 }, { -24778, 10, -4 }, { -18752, 10, -4 }, { -15949, 10, -4 }, { -23421, 10, -4 }, { -32597, 10, -4 }, { -5338, 10, -4 }, { -1279, 10, -3 }, { 5326, 10, -4 }, { 1677, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04285CAC00000001" }, { 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 { 791629, 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 { 45757, 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 { "10090160 65 18335135397601823159", "10366900 7 18201992240438530931", "10670039 82 18336563628968067676", "10906281 52 18335154080957448089", "11725454 13 17202748393761902546", "11963148 33 18336262461746509907", "12236239 1 17822007622869611776", "12403259 415 18201723903498084176", "12507557 5 17530962505672727093", "12553582 1 18339654407904044037", "12596602 18 17458343069719617432", "12788726 201 17612045071693605962", "12839892 36 18409160004693151627", "13140716 1 18196376038170545289", "13224815 77 18341896243150795061", "13583140 156 16805322227868486009", "13965767 371 17755302271269273100", "14178342 30 18264211296572165789", "14223421 5 18196374719499540561", "14787075 74 17845927541355528273", "14790565 3 18195273172284983505", "15042514 8 18266458891660613923", "16945 1 18411986866795027167", "17349148 13 18260545619504989631", "17980427 23 18113902637186397797", "1813 80 17096083572872228078", "18186145 218 17489596631957055977", "18681886 176 18335425703084094012", "192875 21 18259702311187701237", "19784866 170 18412267224927286243", "200 152 16225763030091213697", "20028762 73 17843126063665841775", "20510252 161 18272654527966139257", "20600515 1 18129665329954697649", "20715895 44 17606386667440766389", "22149856 69 18267611056425751609", "23175994 123 14129060305092217845", "2334 1 17907863160560776135", "23366157 5 18044383716385727990", "23402539 116 18271231820302222039", "23419403 2 16397702163277711986", "23557571 272 18059585667515371860", "23558518 356 18117569418496894881", "23559900 14 18120381964634918975", "23569914 2 15120383132748440419", "23598288 3 17829062240098452142", "23622692 88 18113896087708774492", "2748010 2 18122067503317756959", "34934 24 18342170043342844183", "350125 39 18196382415664444015", "352729 6 18263660600318539783", "465052 167 17603591836913832898", "469060 322 18268451108526002953", "474229 33 18411696603898666363", "5104073 3 18194973950676629059", "59755656 215 18340209592224564550", "7364860 26 18055916498144405446", "9981440 41 18408886222234938091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44258, 10, -2 }, { 999, 10, -2 }, { 276, 10, -2 }, { 141, 10, -2 }, { 47, 10, -2 }, { 155, 10, -2 }, { -17, 10, -2 }, { -27, 10, -1 }, { 224, 10, -2 }, { 3, 10, -1 }, { -52, 10, -2 }, { -136, 10, -2 }, { -36, 10, -2 }, { -49, 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 { 9402, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 251, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 4, 5 } } } } }, 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 { "24", "1 -0.15", "10 0.08", "13 -0.15", "14 0.03", "15 -0.15", "16 0.08", "17 0.14", "18 -0.17", "19 0.14", "2 -0.36", "20 0.16", "22 0.28", "23 0.71", "24 0.15", "3 -0.36", "31 0.15", "32 0.15", "4 -0.65", "44 0.5", "5 -0.57", "6 0.42", "7 0.03", "8 -0.29", "9 -0.17" } }, { 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 { 44, 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 { "9", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "3 6 11 12 hydrophobe", "6 2 6 7 8 9 10 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }