PC-Compounds ::= { { id { id cid 24896610 }, 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 }, element { o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 26, 10, 16, 28, 4, 11, 32, 14, 17, 18, 33, 16, 18, 18, 25, 26, 40, 41, 10, 11, 14, 12, 13, 15, 27, 15, 29, 30, 31, 20, 19, 22, 21, 34, 25, 35, 23, 26, 24, 36, 24, 37, 38, 39 }, order { double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2261, 10, -3 }, { -18018, 10, -4 }, { -51088, 10, -4 }, { -56334, 10, -4 }, { 28966, 10, -4 }, { 5625, 10, -4 }, { 17056, 10, -4 }, { 8649, 10, -4 }, { -34829, 10, -4 }, { -22022, 10, -4 }, { -38205, 10, -4 }, { -13046, 10, -4 }, { -29408, 10, -4 }, { -46414, 10, -4 }, { -16696, 10, -4 }, { -6005, 10, -4 }, { 32386, 10, -4 }, { 16605, 10, -4 }, { 24542, 10, -4 }, { -6899, 10, -4 }, { 27929, 10, -4 }, { 43617, 10, -4 }, { 3916, 10, -3 }, { 47003, 10, -4 }, { 5074, 10, -4 }, { 19745, 10, -4 }, { -3121, 10, -4 }, { -25206, 10, -4 }, { -32264, 10, -4 }, { -48046, 10, -4 }, { -9563, 10, -4 }, { -56865, 10, -4 }, { 36642, 10, -4 }, { 16276, 10, -4 }, { -16299, 10, -4 }, { 49805, 10, -4 }, { 42, 10, -1 }, { 55745, 10, -4 }, { 5374, 10, -4 }, { 5494, 10, -4 }, { 2841, 10, -4 } }, y { { 40788, 10, -4 }, { -1632, 10, -3 }, { 16015, 10, -4 }, { 6307, 10, -4 }, { -18042, 10, -4 }, { -16949, 10, -4 }, { -38163, 10, -4 }, { 24287, 10, -4 }, { 1384, 10, -4 }, { -3918, 10, -4 }, { 13672, 10, -4 }, { 3418, 10, -4 }, { 21147, 10, -4 }, { -2577, 10, -4 }, { 15736, 10, -4 }, { -23648, 10, -4 }, { -442, 10, -3 }, { -24715, 10, -4 }, { 518, 10, -3 }, { -37403, 10, -4 }, { 18683, 10, -4 }, { -518, 10, -4 }, { 22584, 10, -4 }, { 12984, 10, -4 }, { -44211, 10, -4 }, { 28699, 10, -4 }, { -142, 10, -4 }, { -20906, 10, -4 }, { 30705, 10, -4 }, { -11573, 10, -4 }, { 21204, 10, -4 }, { 24042, 10, -4 }, { -24438, 10, -4 }, { 1841, 10, -4 }, { -42666, 10, -4 }, { -7898, 10, -4 }, { 33039, 10, -4 }, { 16021, 10, -4 }, { -55047, 10, -4 }, { 14717, 10, -4 }, { 31094, 10, -4 } }, z { { -9724, 10, -4 }, { -3313, 10, -4 }, { 1329, 10, -4 }, { -6335, 10, -4 }, { 1013, 10, -4 }, { -1121, 10, -4 }, { -951, 10, -4 }, { -17382, 10, -4 }, { -247, 10, -4 }, { 2037, 10, -4 }, { 5317, 10, -4 }, { 9893, 10, -4 }, { 13177, 10, -4 }, { -727, 10, -3 }, { 15359, 10, -4 }, { -2497, 10, -4 }, { 191, 10, -3 }, { -424, 10, -4 }, { -4485, 10, -4 }, { -3166, 10, -4 }, { -3582, 10, -4 }, { 9205, 10, -4 }, { 3713, 10, -4 }, { 10107, 10, -4 }, { -2331, 10, -4 }, { -10232, 10, -4 }, { 12377, 10, -4 }, { -884, 10, -3 }, { 17426, 10, -4 }, { -13037, 10, -4 }, { 21477, 10, -4 }, { 349, 10, -3 }, { 2834, 10, -4 }, { -10579, 10, -4 }, { -4258, 10, -4 }, { 14245, 10, -4 }, { 457, 10, -3 }, { 15793, 10, -4 }, { -2758, 10, -4 }, { -18263, 10, -4 }, { -2218, 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 "017BE46200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 881967, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55913, 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 18411974754924208723", "10708813 3 18340774736536761700", "11370993 70 18412823611849036248", "12107183 9 18336811084014728626", "12128747 34 15650111393538496106", "12403259 327 16732985331727446216", "12788726 201 17617667995410765022", "12978246 48 18265338484931910504", "13583140 156 17603303769499933419", "1361 2 18409446977538750089", "13617811 41 18270664447224206009", "138480 1 17907862795104044754", "13965767 371 18264745758682207458", "14117953 113 18409161083088372972", "14767858 380 18128798898466469471", "15003188 8 18336815468559438128", "15403338 16 17024285458354931210", "17138139 8 17700953673664146407", "19319366 153 18271231786402101871", "19930381 70 18265330616863138261", "20511986 3 17916849258557393581", "20642791 105 18122614213462190618", "20715895 44 18409441458727665085", "20739085 24 18335138631907025030", "21298829 104 18339641148971483209", "22113638 7 18337106894590596068", "22149856 69 18272385178858485963", "22749437 52 18341055189374514168", "23559900 14 18124873456976653611", "245318 6 18115037427248132357", "328310 1195 17969765407591294325", "3380486 145 17186458845528358826", "352729 6 18269003144329090875", "474 4 18410573959561365851", "5048184 11 18192440890007440948", "5312544 6 18341330007394716819", "57527585 21 15407547309102358128", "6328613 192 18337960099520447404", "6523845 18 17979959090907108378", "6669772 16 17699262667846779401", "67856867 119 18197770008219159275", "7064713 232 18340757243636190328", "9981440 41 18411134766447692763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49433, 10, -2 }, { 95, 10, -1 }, { 516, 10, -2 }, { 113, 10, -2 }, { 567, 10, -2 }, { 427, 10, -2 }, { 2, 10, -2 }, { -663, 10, -2 }, { 75, 10, -2 }, { -277, 10, -2 }, { -112, 10, -2 }, { -4, 10, -2 }, { -9, 10, -1 }, { -114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1098877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 153, 10, 66, 69, 126, 57, 102, 22, 91, 72, 83, 74, 90, 158, 165, 45, 92, 151, 80, 8, 100, 103, 155, 133, 70, 38, 101, 79, 120, 128, 71, 67, 105, 104, 130, 142, 48, 41, 134, 94, 154, 39, 114, 17, 58, 113, 31, 19, 97, 123, 162, 53, 23, 77, 6, 164, 98, 108, 141, 68, 149, 127, 107, 75, 95, 61, 21, 5, 55, 106, 4, 24, 110, 152, 78, 42, 85, 138, 60, 82, 93, 117, 163, 29, 99, 122, 54, 62, 139, 125, 137, 119, 132, 51, 73, 148, 135, 147, 43, 159, 2, 28, 59, 44, 87, 27, 84, 47, 96, 11, 140, 143, 160, 145, 81, 109, 40, 115, 118, 25, 46, 52, 50, 150, 13, 7, 131, 86, 121, 161, 32, 37, 12, 76, 26, 146, 65, 9, 157, 63, 30, 88, 111, 144, 34, 64, 3, 156, 18, 14, 49, 129, 15, 89, 56, 35, 136, 33, 112, 116, 36, 124, 20, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 0.41", "17 0.1", "18 0.72", "19 -0.15", "2 -0.6", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.54", "27 0.15", "28 0.4", "29 0.15", "3 0.3", "30 0.15", "31 0.15", "32 0.27", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.37", "41 0.37", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.8" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 8 donor", "4 5 6 7 18 cation", "5 3 4 9 11 14 rings", "6 17 19 21 22 23 24 rings", "6 6 7 16 18 20 25 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 26, 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 44 } } }