PC-Compounds ::= { { id { id cid 69433468 }, 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 }, element { cl, s, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 17, 5, 6, 8, 11, 23, 16, 24, 13, 13, 26, 12, 14, 15, 13, 17, 18, 12, 25, 27, 19, 28, 20, 29, 19, 20, 21, 22, 30, 31, 32, 23, 33, 23, 34, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 25, right 12, rtop 9, rbottom 27, 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 }, conformers { { x { { 13611, 10, -4 }, { 3552, 10, -4 }, { 61371, 10, -4 }, { -60028, 10, -4 }, { 7176, 10, -4 }, { 1611, 10, -4 }, { 14912, 10, -4 }, { 15821, 10, -4 }, { -26679, 10, -4 }, { 30602, 10, -4 }, { -10638, 10, -4 }, { -14987, 10, -4 }, { 19835, 10, -4 }, { -37652, 10, -4 }, { -26917, 10, -4 }, { -49096, 10, -4 }, { 28689, 10, -4 }, { 42912, 10, -4 }, { -48859, 10, -4 }, { -38124, 10, -4 }, { 39084, 10, -4 }, { 53307, 10, -4 }, { 51392, 10, -4 }, { -70892, 10, -4 }, { -15564, 10, -4 }, { 19998, 10, -4 }, { -9424, 10, -4 }, { -37854, 10, -4 }, { -18443, 10, -4 }, { 44586, 10, -4 }, { -57043, 10, -4 }, { -38249, 10, -4 }, { 37761, 10, -4 }, { 62895, 10, -4 }, { -7521, 10, -3 }, { -67995, 10, -4 }, { -78717, 10, -4 } }, y { { 21322, 10, -4 }, { -29686, 10, -4 }, { 26458, 10, -4 }, { 21096, 10, -4 }, { -3798, 10, -3 }, { -35933, 10, -4 }, { -8987, 10, -4 }, { -1769, 10, -3 }, { -3075, 10, -4 }, { 771, 10, -4 }, { -20831, 10, -4 }, { -11533, 10, -4 }, { -8852, 10, -4 }, { -7776, 10, -4 }, { 9748, 10, -4 }, { 13166, 10, -4 }, { 14568, 10, -4 }, { -4349, 10, -4 }, { 344, 10, -4 }, { 17868, 10, -4 }, { 23243, 10, -4 }, { 4327, 10, -4 }, { 18123, 10, -4 }, { 1566, 10, -3 }, { -22866, 10, -4 }, { -16564, 10, -4 }, { -9789, 10, -4 }, { -17768, 10, -4 }, { 13584, 10, -4 }, { -15074, 10, -4 }, { -3941, 10, -4 }, { 2785, 10, -3 }, { 34019, 10, -4 }, { 346, 10, -4 }, { 69, 10, -2 }, { 13564, 10, -4 }, { 2331, 10, -3 } }, z { { 9162, 10, -4 }, { -2056, 10, -4 }, { -6543, 10, -4 }, { 198, 10, -4 }, { 9344, 10, -4 }, { -15059, 10, -4 }, { 1805, 10, -3 }, { -368, 10, -3 }, { -4957, 10, -4 }, { 3377, 10, -4 }, { 2019, 10, -4 }, { -6747, 10, -4 }, { 684, 10, -3 }, { 2259, 10, -4 }, { -10445, 10, -4 }, { -1497, 10, -4 }, { 4129, 10, -4 }, { -728, 10, -4 }, { 399, 10, -3 }, { -8714, 10, -4 }, { 778, 10, -4 }, { -4079, 10, -4 }, { -3325, 10, -4 }, { 7684, 10, -4 }, { 1145, 10, -3 }, { -13008, 10, -4 }, { -15939, 10, -4 }, { 6534, 10, -4 }, { -16077, 10, -4 }, { -1322, 10, -4 }, { 9675, 10, -4 }, { -13004, 10, -4 }, { 1309, 10, -4 }, { -7265, 10, -4 }, { 2726, 10, -4 }, { 18037, 10, -4 }, { 8042, 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 "0423787C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665572, 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 { 35541, 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 { "10411042 1 17618785752208184142", "10447042 23 9223226343259069328", "10483366 6 18198919015667155206", "11273773 38 18409452526384146588", "11720765 8 17702669831343176974", "11796584 16 13686284773352733125", "12730499 353 18335708200130977011", "12769317 202 18341040827093365075", "12788726 201 17904464543860049835", "12895836 83 18341891947682391312", "12895837 130 18119253019913060524", "13402501 40 18408604755911354421", "13544653 18 10087647030577334630", "13885169 86 18335429014040090692", "13944108 23 18125160424863309281", "14114211 80 18272660051610293861", "14251751 18 10519988162424741011", "14251764 75 18408888472481380345", "14257110 125 18408601482950706485", "1454969 45 18340200904159917351", "14617045 38 18410857642420597173", "14790565 3 18410577292393060640", "151778 21 18338789031500917491", "15342168 16 18341608184173940111", "17834072 32 18410290345753978974", "20465049 17 18339367374728131358", "21033648 29 18340481283086355520", "21365058 113 17481440278656853247", "21756936 100 18263638631856193690", "23559900 14 18048875192032597839", "23845131 108 18259984873245149899", "2637199 183 18409727374357571090", "270888 7 18410291427848594500", "3411729 13 18338800001321989239", "4058900 60 18336557022996688003", "444735 79 18043264616303464515", "474 4 18341891853683850987", "5252454 2 18338784680693681029", "59682541 52 16701752544473457084", "7808743 9 18336542832335083762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4639, 10, -1 }, { 1439, 10, -2 }, { 38, 10, -1 }, { 106, 10, -2 }, { 888, 10, -2 }, { 285, 10, -2 }, { 8, 10, -2 }, { -1452, 10, -2 }, { -12, 10, -2 }, { -151, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { 23, 10, -2 }, { -41, 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 { 96465, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 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, 136, 82, 6, 76, 144, 132, 110, 57, 85, 101, 90, 108, 65, 27, 100, 114, 107, 69, 128, 98, 112, 75, 99, 36, 71, 37, 140, 25, 135, 26, 39, 68, 63, 124, 129, 91, 143, 42, 38, 116, 77, 134, 83, 139, 122, 5, 131, 45, 53, 54, 137, 34, 66, 33, 133, 106, 115, 72, 52, 70, 130, 51, 105, 93, 103, 79, 95, 87, 40, 97, 35, 60, 29, 64, 86, 46, 59, 22, 117, 109, 49, 47, 55, 102, 84, 61, 138, 73, 104, 127, 30, 121, 12, 56, 28, 125, 23, 74, 126, 81, 94, 123, 9, 20, 80, 8, 119, 62, 113, 111, 120, 10, 21, 41, 96, 92, 3, 24, 142, 118, 78, 67, 18, 50, 31, 11, 89, 44, 13, 16, 4, 88, 19, 141, 43, 48, 58, 32, 7, 17, 14, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.09", "11 -0.17", "12 -0.18", "13 0.72", "14 -0.15", "15 -0.15", "16 0.08", "17 0.18", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.28", "25 0.15", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.03" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 10 17 18 21 22 23 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 24, 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 2 } } }