PC-Compounds ::= { { id { id cid 64481330 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 18, 14, 20, 16, 21, 6, 7, 24, 10, 17, 8, 9, 22, 10, 11, 23, 12, 13, 25, 26, 27, 28, 29, 30, 14, 31, 15, 32, 16, 16, 33, 18, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 10, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 30713, 10, -4 }, { -31539, 10, -4 }, { -49401, 10, -4 }, { 11083, 10, -4 }, { 37415, 10, -4 }, { 384, 10, -3 }, { 1558, 10, -3 }, { -10221, 10, -4 }, { 4763, 10, -4 }, { 28132, 10, -4 }, { 17603, 10, -4 }, { -1441, 10, -3 }, { -19187, 10, -4 }, { -27564, 10, -4 }, { -32341, 10, -4 }, { -3653, 10, -3 }, { 47356, 10, -4 }, { 45486, 10, -4 }, { 58904, 10, -4 }, { -21756, 10, -4 }, { -57926, 10, -4 }, { 9156, 10, -4 }, { 7728, 10, -4 }, { 19019, 10, -4 }, { 431, 10, -4 }, { 152, 10, -2 }, { -575, 10, -4 }, { 20552, 10, -4 }, { 8372, 10, -4 }, { 25463, 10, -4 }, { -7029, 10, -4 }, { -16106, 10, -4 }, { -38743, 10, -4 }, { 51854, 10, -4 }, { 65851, 10, -4 }, { 55605, 10, -4 }, { 6434, 10, -3 }, { -26635, 10, -4 }, { -18331, 10, -4 }, { -13469, 10, -4 }, { -67763, 10, -4 }, { -54453, 10, -4 }, { -59316, 10, -4 } }, y { { 16768, 10, -4 }, { 23106, 10, -4 }, { 2876, 10, -4 }, { -16419, 10, -4 }, { -4989, 10, -4 }, { -975, 10, -3 }, { -6643, 10, -4 }, { -6381, 10, -4 }, { -18706, 10, -4 }, { 469, 10, -4 }, { -13484, 10, -4 }, { 6924, 10, -4 }, { -16535, 10, -4 }, { 10075, 10, -4 }, { -13383, 10, -4 }, { -79, 10, -4 }, { 4324, 10, -4 }, { 16687, 10, -4 }, { 356, 10, -4 }, { 32868, 10, -4 }, { -8083, 10, -4 }, { -576, 10, -4 }, { 832, 10, -4 }, { -21747, 10, -4 }, { -2863, 10, -3 }, { -20095, 10, -4 }, { -14158, 10, -4 }, { -6241, 10, -4 }, { -18331, 10, -4 }, { -21113, 10, -4 }, { 14414, 10, -4 }, { -26957, 10, -4 }, { -21779, 10, -4 }, { 25411, 10, -4 }, { -5748, 10, -4 }, { -5516, 10, -4 }, { 9083, 10, -4 }, { 42656, 10, -4 }, { 31612, 10, -4 }, { 33053, 10, -4 }, { -3911, 10, -4 }, { -13367, 10, -4 }, { -14803, 10, -4 } }, z { { 11283, 10, -4 }, { -232, 10, -3 }, { 4329, 10, -4 }, { 1504, 10, -4 }, { -962, 10, -4 }, { -9475, 10, -4 }, { 11227, 10, -4 }, { -5823, 10, -4 }, { -21963, 10, -4 }, { 6576, 10, -4 }, { 24766, 10, -4 }, { -5743, 10, -4 }, { -2496, 10, -4 }, { -2338, 10, -4 }, { 913, 10, -4 }, { 991, 10, -4 }, { -3247, 10, -4 }, { 2572, 10, -4 }, { -1155, 10, -3 }, { -5844, 10, -4 }, { 7601, 10, -4 }, { -12351, 10, -4 }, { 12967, 10, -4 }, { -2041, 10, -4 }, { -20274, 10, -4 }, { -25013, 10, -4 }, { -30387, 10, -4 }, { 32442, 10, -4 }, { 2814, 10, -3 }, { 24267, 10, -4 }, { -8402, 10, -4 }, { -2459, 10, -4 }, { 3394, 10, -4 }, { 2164, 10, -4 }, { -5698, 10, -4 }, { -2018, 10, -3 }, { -15311, 10, -4 }, { -5294, 10, -4 }, { -16172, 10, -4 }, { 1318, 10, -4 }, { 9994, 10, -4 }, { 16545, 10, -4 }, { -937, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D7E83200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 558861, 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 { 35526, 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 { "10165383 225 17704079511785508231", "10366900 7 18040997366716591473", "10447042 23 11746926625086589256", "10498660 4 18337095822249198980", "10670039 82 18261395520940878780", "10759866 29 18189049798747260640", "11595378 159 17968091984841853333", "12011746 2 18412820296593187141", "12160290 23 17128135585871879559", "12236239 1 17458064863023004071", "12390115 104 18199479779086589993", "12596602 18 17022904570513748465", "12633257 1 17828468177011191377", "12916748 109 18409167731924457072", "13533116 47 17895465939129728571", "13965767 371 17318738954572496253", "14251751 18 9655281649085904861", "14251751 93 18413384333004659116", "14251757 17 17916880006396590380", "14341114 176 18260552220711500474", "14341114 328 18113615711510462267", "14787075 74 17749954487244997259", "17834072 14 10665222644726619400", "18186145 218 16630229373057953026", "18222031 100 14490192691844009682", "19784866 170 18413394241673559023", "200 152 12973879329876061547", "20510252 161 18339360752341949393", "20511986 3 11527660835486553092", "21065198 48 17894907378468820355", "21250096 35 11386362643034360004", "21652331 79 18409726283282923033", "21864079 5 18270661122217625648", "22079108 93 17749670800391738594", "221357 26 18343865524205546504", "22224240 67 16515965973116021890", "2297311 6 18410583893831089213", "23557571 272 18408892815135999757", "23559900 14 17979911614613444847", "2637199 183 18412545410090968802", "26918003 58 8214145144789871844", "347723 3 14907905959518535230", "3729539 64 17416431800136168486", "392239 28 17822580524320255009", "474 4 17386011684659673964", "54446538 1 18333170579097583972", "5486654 2 18040437732710264851", "59755656 520 17749386014396598338", "633830 44 18262230157608497894", "6442390 28 17894912979475946546", "7097593 13 17392454629097983531", "81228 2 16839059766698131166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 113, 10, -1 }, { 244, 10, -2 }, { 152, 10, -2 }, { 17, 10, -1 }, { 177, 10, -2 }, { 31, 10, -2 }, { 23, 10, -1 }, { 44, 10, -2 }, { -125, 10, -2 }, { -46, 10, -2 }, { 109, 10, -2 }, { -78, 10, -2 }, { 63, 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 { 847907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2442, 10, -1 } } } } }, 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, 194, 90, 247, 204, 162, 220, 123, 240, 99, 28, 101, 42, 244, 119, 110, 56, 113, 239, 225, 221, 150, 139, 96, 249, 243, 153, 145, 199, 132, 160, 190, 198, 173, 94, 100, 60, 211, 116, 193, 154, 103, 64, 130, 143, 223, 209, 24, 47, 32, 214, 170, 92, 25, 234, 63, 81, 91, 187, 33, 185, 75, 138, 8, 192, 124, 31, 166, 70, 78, 79, 159, 148, 83, 23, 43, 149, 6, 196, 228, 76, 19, 66, 197, 155, 115, 126, 17, 9, 108, 161, 134, 40, 55, 107, 207, 109, 98, 35, 129, 122, 233, 36, 111, 37, 26, 189, 121, 62, 73, 16, 29, 131, 74, 12, 218, 181, 87, 191, 5, 219, 142, 20, 11, 10, 174, 97, 141, 88, 15, 65, 82, 179, 227, 157, 105, 14, 22, 180, 30, 77, 72, 2, 48, 175, 242, 68, 3, 118, 217, 127, 71, 38, 21, 177, 112, 27, 241, 41, 158, 213, 54, 230, 53, 147, 226, 201, 4, 44, 45, 59, 168, 39, 188, 18, 7, 165, 171, 183, 224, 169, 144, 140, 58, 67, 235, 151, 231, 114, 203, 46, 146, 13, 152, 34, 195, 51, 186, 246, 117, 49, 120, 208, 163, 206, 102, 236, 202, 212, 125, 229, 57, 69, 84, 95, 176, 248, 184, 232, 135, 89, 86, 178, 238, 61, 222, 133, 164, 52, 182, 136, 245, 237, 216, 104, 85, 210, 80, 156, 205, 137, 128, 172, 93, 167, 50, 106, 200, 215 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.2", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "17 0.05", "18 -0.11", "19 0.18", "2 -0.36", "20 0.28", "21 0.28", "24 0.36", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.9", "5 -0.57", "6 0.41", "7 0.45", "8 -0.14" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 10 17 18 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }