PC-Compounds ::= { { id { id cid 10084135 }, 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 { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 4, 29, 8, 5, 8, 28, 5, 6, 7, 20, 21, 22, 23, 24, 25, 26, 27, 10, 11, 12, 30, 31, 12, 32, 13, 33, 34, 35, 14, 36, 15, 37, 16, 38, 17, 39, 18, 40, 19, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 32, right 12, rtop 35, rbottom 9, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 36, right 14, rtop 15, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 38, right 16, rtop 39, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 40, right 18, rtop 41, rbottom 19, parity opposite, 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 { { 45626, 10, -4 }, { 32805, 10, -4 }, { 3126, 10, -3 }, { 48766, 10, -4 }, { 45267, 10, -4 }, { 40856, 10, -4 }, { 63785, 10, -4 }, { 26228, 10, -4 }, { -9862, 10, -4 }, { 11555, 10, -4 }, { -17362, 10, -4 }, { 4938, 10, -4 }, { -16333, 10, -4 }, { -25062, 10, -4 }, { -36422, 10, -4 }, { -45682, 10, -4 }, { -57045, 10, -4 }, { -65768, 10, -4 }, { -7755, 10, -3 }, { 47695, 10, -4 }, { 51046, 10, -4 }, { 42599, 10, -4 }, { 43647, 10, -4 }, { 30099, 10, -4 }, { 69621, 10, -4 }, { 66835, 10, -4 }, { 66553, 10, -4 }, { 25062, 10, -4 }, { 50637, 10, -4 }, { -11332, 10, -4 }, { -14203, 10, -4 }, { 6367, 10, -4 }, { -27728, 10, -4 }, { -13078, 10, -4 }, { 10219, 10, -4 }, { -7968, 10, -4 }, { -23636, 10, -4 }, { -37667, 10, -4 }, { -44714, 10, -4 }, { -58353, 10, -4 }, { -6448, 10, -3 }, { -76859, 10, -4 }, { -78236, 10, -4 }, { -86778, 10, -4 } }, y { { -4977, 10, -4 }, { 17744, 10, -4 }, { -3371, 10, -4 }, { -13693, 10, -4 }, { -6708, 10, -4 }, { -26638, 10, -4 }, { -16639, 10, -4 }, { 8756, 10, -4 }, { 22692, 10, -4 }, { 982, 10, -3 }, { 25205, 10, -4 }, { 20875, 10, -4 }, { 13708, 10, -4 }, { 3521, 10, -4 }, { 2584, 10, -4 }, { -7131, 10, -4 }, { -8072, 10, -4 }, { -1826, 10, -3 }, { -19417, 10, -4 }, { -1315, 10, -3 }, { 2554, 10, -4 }, { -33706, 10, -4 }, { -31495, 10, -4 }, { -24671, 10, -4 }, { -7409, 10, -4 }, { -23483, 10, -4 }, { -21072, 10, -4 }, { -10284, 10, -4 }, { 3268, 10, -4 }, { 31348, 10, -4 }, { 14069, 10, -4 }, { 1486, 10, -4 }, { 28063, 10, -4 }, { 34022, 10, -4 }, { 29205, 10, -4 }, { 13689, 10, -4 }, { -4453, 10, -4 }, { 10485, 10, -4 }, { -15302, 10, -4 }, { -61, 10, -4 }, { -26291, 10, -4 }, { -28653, 10, -4 }, { -11018, 10, -4 }, { -19733, 10, -4 } }, z { { 1356, 10, -3 }, { -2118, 10, -4 }, { -11656, 10, -4 }, { 2673, 10, -4 }, { -10551, 10, -4 }, { 4642, 10, -4 }, { 3204, 10, -4 }, { -7263, 10, -4 }, { -782, 10, -3 }, { -9516, 10, -4 }, { 5308, 10, -4 }, { -5831, 10, -4 }, { 14943, 10, -4 }, { 1531, 10, -3 }, { 6397, 10, -4 }, { 5955, 10, -4 }, { -2957, 10, -4 }, { -2586, 10, -4 }, { -11694, 10, -4 }, { -19078, 10, -4 }, { -11581, 10, -4 }, { -3535, 10, -4 }, { 14065, 10, -4 }, { 5331, 10, -4 }, { 227, 10, -3 }, { -4779, 10, -4 }, { 12838, 10, -4 }, { -15781, 10, -4 }, { 12344, 10, -4 }, { -14395, 10, -4 }, { -13031, 10, -4 }, { -14135, 10, -4 }, { 325, 10, -3 }, { 10274, 10, -4 }, { -1257, 10, -4 }, { 21882, 10, -4 }, { 22544, 10, -4 }, { -957, 10, -4 }, { 13106, 10, -4 }, { -1018, 10, -3 }, { 4631, 10, -4 }, { -17521, 10, -4 }, { -1868, 10, -3 }, { -5822, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0099DF2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 237296, 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 { 35524, 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 { "10447042 23 18411140276805992837", "10448021 39 17968362464840125459", "10753850 27 18411420635613172747", "12390115 104 9079108973656857589", "12555020 224 17821734953050560139", "12596602 18 17917431974181842026", "13533116 47 18411983597834545056", "13828863 39 10447928369743417285", "13885169 86 9799684922494261135", "14251751 18 18272368650943147921", "14251752 14 18409449164373643777", "14848178 5 18411138026227025803", "15183329 4 15936404525060410855", "15188451 53 18272649030465639091", "15342168 16 9583525291643924545", "15350500 16 18187069647004377714", "16760501 71 11239989071097169019", "17134984 74 18263647445034360423", "17857418 61 18261680281234767384", "20028762 73 18272374165423342958", "20526848 3 8574716801869946735", "20621476 78 18187081745652703251", "20621476 91 18342170034388789456", "21315764 119 17603862339256833343", "21585483 132 18127391566644294543", "21637258 2 18201437008826319597", "23253445 4 13470419881166453825", "23389318 12 18187091659444739534", "23622692 118 18335140864836903516", "3014063 24 18412824690081136255", "312425 54 17202500913272186787", "339767 52 18040438789367087434", "5283384 97 18334293162952284659", "5718773 13 18410291402205469247", "57583515 39 18409731802922202533", "5924683 9 18337958861456861105", "59682541 52 16081357549497169179", "6438161 24 18201151166248066967", "76465 3 18409172090704677064", "96874 4 18341606027895304799", "9689198 14 7997692034619292647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1834, 10, -2 }, { 295, 10, -2 }, { 134, 10, -2 }, { 1507, 10, -2 }, { 32, 10, -2 }, { -19, 10, -2 }, { -1985, 10, -2 }, { 242, 10, -2 }, { 11, 10, -2 }, { 17, 10, -2 }, { 27, 10, -2 }, { 14, 10, -2 }, { -217, 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 { 71695, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 228, 10, 0 } } } } }, 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, 235, 30, 220, 43, 192, 160, 179, 163, 174, 4, 216, 120, 84, 226, 14, 99, 233, 224, 139, 218, 127, 237, 251, 76, 132, 11, 239, 231, 244, 125, 130, 5, 152, 210, 75, 103, 219, 208, 50, 211, 177, 13, 104, 153, 128, 24, 199, 57, 193, 89, 166, 169, 123, 79, 90, 157, 213, 151, 18, 61, 94, 86, 21, 116, 248, 183, 82, 150, 182, 204, 22, 19, 32, 64, 69, 45, 42, 142, 49, 137, 70, 159, 245, 171, 136, 2, 232, 56, 243, 8, 112, 85, 178, 164, 175, 195, 205, 190, 113, 78, 215, 95, 181, 98, 165, 35, 92, 124, 53, 253, 173, 59, 26, 194, 214, 154, 97, 217, 149, 129, 143, 15, 184, 109, 91, 68, 38, 222, 83, 66, 114, 140, 118, 55, 197, 63, 161, 201, 202, 191, 72, 141, 71, 198, 51, 44, 115, 74, 155, 40, 236, 67, 117, 207, 209, 88, 33, 121, 119, 23, 7, 27, 110, 107, 6, 158, 134, 101, 230, 60, 146, 133, 167, 223, 188, 126, 227, 80, 10, 241, 206, 96, 12, 180, 58, 102, 250, 16, 28, 47, 246, 54, 225, 168, 162, 37, 36, 17, 249, 9, 242, 234, 20, 228, 186, 147, 212, 240, 52, 106, 100, 65, 81, 172, 229, 131, 138, 34, 170, 247, 39, 176, 62, 187, 87, 145, 48, 93, 108, 221, 29, 122, 31, 135, 111, 77, 252, 25, 238, 73, 148, 185, 200, 144, 105, 46, 3, 203, 196, 189, 156, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 -0.14", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.29", "19 0.14", "2 -0.57", "28 0.37", "29 0.4", "3 -0.73", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.28", "40 0.15", "41 0.15", "5 0.3", "8 0.62", "9 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 { 9, 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 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 donor", "3 4 6 7 hydrophobe", "4 9 11 12 13 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }