PC-Compounds ::= { { id { id cid 56338934 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 17, 20, 26, 23, 27, 8, 15, 32, 15, 23, 27, 28, 49, 9, 11, 12, 14, 11, 13, 18, 30, 13, 31, 33, 34, 35, 36, 19, 21, 22, 19, 23, 37, 38, 39, 40, 24, 25, 24, 41, 25, 42, 43, 44, 27, 45, 46, 29, 47, 48, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 1, lbottom 23, right 19, rtop 16, rbottom 40, parity same, 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 }, conformers { { x { { -10376, 10, -4 }, { 54157, 10, -4 }, { -26594, 10, -4 }, { 73192, 10, -4 }, { -34347, 10, -4 }, { -33226, 10, -4 }, { 74451, 10, -4 }, { -48155, 10, -4 }, { -53887, 10, -4 }, { -6999, 10, -3 }, { -56206, 10, -4 }, { -67671, 10, -4 }, { -75721, 10, -4 }, { -45505, 10, -4 }, { -27912, 10, -4 }, { 14683, 10, -4 }, { -10108, 10, -4 }, { -78601, 10, -4 }, { 906, 10, -4 }, { 41123, 10, -4 }, { 20626, 10, -4 }, { 21961, 10, -4 }, { -23966, 10, -4 }, { 33845, 10, -4 }, { 35181, 10, -4 }, { 58897, 10, -4 }, { 69549, 10, -4 }, { 84711, 10, -4 }, { 78986, 10, -4 }, { -52076, 10, -4 }, { -72301, 10, -4 }, { -28673, 10, -4 }, { -86446, 10, -4 }, { -51644, 10, -4 }, { -39545, 10, -4 }, { -38851, 10, -4 }, { -79832, 10, -4 }, { -74141, 10, -4 }, { -8854, 10, -3 }, { -176, 10, -4 }, { 15089, 10, -4 }, { 17485, 10, -4 }, { 38426, 10, -4 }, { 4059, 10, -3 }, { 63262, 10, -4 }, { 50945, 10, -4 }, { 89321, 10, -4 }, { 92354, 10, -4 }, { 70688, 10, -4 }, { 74437, 10, -4 }, { 71254, 10, -4 }, { 86855, 10, -4 } }, y { { 1213, 10, -4 }, { 8524, 10, -4 }, { 3554, 10, -3 }, { -9386, 10, -4 }, { -10486, 10, -4 }, { 13338, 10, -4 }, { -17375, 10, -4 }, { -12682, 10, -4 }, { -23764, 10, -4 }, { -5658, 10, -4 }, { -3629, 10, -4 }, { -25796, 10, -4 }, { -16743, 10, -4 }, { -33617, 10, -4 }, { 1525, 10, -4 }, { 21552, 10, -4 }, { 18334, 10, -4 }, { 4015, 10, -4 }, { 26121, 10, -4 }, { 12819, 10, -4 }, { 19708, 10, -4 }, { 19028, 10, -4 }, { 23608, 10, -4 }, { 15342, 10, -4 }, { 14662, 10, -4 }, { 236, 10, -4 }, { -9217, 10, -4 }, { -27296, 10, -4 }, { -39917, 10, -4 }, { 4829, 10, -4 }, { -34379, 10, -4 }, { -18728, 10, -4 }, { -18442, 10, -4 }, { -41113, 10, -4 }, { -28589, 10, -4 }, { -38962, 10, -4 }, { 13188, 10, -4 }, { 6536, 10, -4 }, { -127, 10, -4 }, { 36933, 10, -4 }, { 21639, 10, -4 }, { 20481, 10, -4 }, { 13923, 10, -4 }, { 13064, 10, -4 }, { 644, 10, -3 }, { -6095, 10, -4 }, { -29497, 10, -4 }, { -23053, 10, -4 }, { -16475, 10, -4 }, { -37915, 10, -4 }, { -44229, 10, -4 }, { -47394, 10, -4 } }, z { { 1425, 10, -4 }, { 4302, 10, -4 }, { -925, 10, -4 }, { 10761, 10, -4 }, { 768, 10, -4 }, { -258, 10, -4 }, { -11043, 10, -4 }, { 183, 10, -4 }, { 6418, 10, -4 }, { -7405, 10, -4 }, { -673, 10, -3 }, { 574, 10, -3 }, { -1171, 10, -4 }, { 13895, 10, -4 }, { 542, 10, -4 }, { 1748, 10, -4 }, { 666, 10, -4 }, { -14802, 10, -4 }, { 857, 10, -4 }, { 3457, 10, -4 }, { 14232, 10, -4 }, { -9882, 10, -4 }, { -26, 10, -3 }, { 15087, 10, -4 }, { -9027, 10, -4 }, { -6098, 10, -4 }, { -965, 10, -4 }, { -8814, 10, -4 }, { -27, 10, -2 }, { -12131, 10, -4 }, { 10537, 10, -4 }, { 2456, 10, -4 }, { -1607, 10, -4 }, { 19011, 10, -4 }, { 21585, 10, -4 }, { 7036, 10, -4 }, { -8956, 10, -4 }, { -24482, 10, -4 }, { -16807, 10, -4 }, { 3, 10, -2 }, { 23389, 10, -4 }, { -19686, 10, -4 }, { 24836, 10, -4 }, { -18308, 10, -4 }, { -1401, 10, -3 }, { -10258, 10, -4 }, { -18492, 10, -4 }, { -2218, 10, -4 }, { -20437, 10, -4 }, { 7056, 10, -4 }, { -9147, 10, -4 }, { -1316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BA9F600000001" }, { 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 { 809724, 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 { 45713, 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 10735881681364677925", "10209105 3 18410011027484288859", "10864689 126 18407757045336892859", "11273773 46 18408040706652027319", "11393246 34 18411986832155707560", "117089 54 18341059510782105030", "12013929 112 17531234029843196783", "12120059 9 18127951191970267615", "12342043 65 18272082803948836024", "12760667 363 18341330076472870185", "1361 4 18337396041116946738", "13668630 136 18114459050098905909", "13782708 43 18272369789204543576", "14216079 64 18342175583090961774", "14565420 104 11527956642864648380", "14931854 50 17894348856827472746", "15183329 4 17386273398956280717", "15510800 12 18272658922202824174", "15684393 108 18335145310934780998", "16126227 98 8934998179063098109", "2026 5 18341330098096075631", "21130935 74 18055073422677679235", "21304304 249 18413390947254328006", "21585481 104 15864623965050826998", "21585483 132 17896875453672373634", "23559900 14 18191862543192531201", "23569943 247 18272932739485603511", "24771293 8 9439400224826582235", "25025965 108 17845918664106878503", "25269216 80 13840556219892375755", "255183 451 18334859446227894820", "3004659 81 17822565131358250193", "32027 91 18199184164913581953", "3472631 163 9079122158863480800", "406291 66 18412262818460197646", "4107672 100 17530954779685944981", "439807 62 18411141320825735526", "44880168 125 18271799185725103903", "474113 269 18131062719281361631", "5470011 282 18041002877745155812", "5718773 13 18412826876472353126", "57303763 176 18130788894913418729", "59682541 35 10519705631540391973", "59755656 215 18334851740892235963", "6138700 20 18408602591616810115", "636775 8 18058460816661653478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 2693, 10, -2 }, { 428, 10, -2 }, { 116, 10, -2 }, { 1907, 10, -2 }, { 206, 10, -2 }, { -11, 10, -2 }, { 3067, 10, -2 }, { 6, 10, 0 }, { 307, 10, -2 }, { -48, 10, -2 }, { 14, 10, -2 }, { 5, 10, -2 }, { 304, 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 { 119837, 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 { 3198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 103, 100, 58, 23, 53, 57, 20, 71, 77, 11, 67, 90, 98, 49, 10, 105, 87, 60, 70, 102, 96, 85, 89, 72, 36, 39, 79, 12, 101, 75, 38, 84, 34, 37, 26, 65, 27, 51, 45, 86, 68, 108, 56, 88, 2, 33, 62, 50, 99, 44, 29, 24, 64, 43, 9, 82, 52, 91, 31, 80, 4, 55, 63, 95, 32, 6, 81, 7, 104, 19, 42, 92, 22, 93, 76, 17, 35, 8, 18, 14, 94, 16, 47, 66, 78, 5, 69, 54, 106, 40, 74, 46, 15, 25, 28, 21, 83, 41, 30, 48, 13, 3, 59, 107, 73, 97 } } } } }, 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 { "38", "1 -0.24", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.64", "16 0.03", "17 0.12", "18 0.14", "19 -0.18", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.77", "24 -0.15", "25 -0.15", "26 0.34", "27 0.57", "28 0.3", "3 -0.57", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "49 0.37", "5 -0.55", "6 -0.66", "7 -0.73", "8 0.1", "9 -0.14" } }, { 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 { 82, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "5 1 6 15 17 23 rings", "6 16 20 21 22 24 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }