PC-Compounds ::= { { id { id cid 445070 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 14, 42, 4, 6, 17, 18, 5, 7, 19, 20, 7, 9, 8, 21, 22, 10, 23, 24, 25, 12, 13, 26, 27, 28, 11, 29, 15, 16, 30, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 2, lbottom 9, right 7, rtop 25, rbottom 3, parity opposite, type planar }, planar { left 8, ltop 5, lbottom 12, right 13, rtop 33, rbottom 14, 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 }, conformers { { x { { 33039, 10, -4 }, { -13102, 10, -4 }, { 11791, 10, -4 }, { -4788, 10, -4 }, { 25974, 10, -4 }, { -27957, 10, -4 }, { 2875, 10, -4 }, { 32116, 10, -4 }, { -5034, 10, -4 }, { -35049, 10, -4 }, { -41244, 10, -4 }, { 33882, 10, -4 }, { 35697, 10, -4 }, { 41566, 10, -4 }, { -48164, 10, -4 }, { -41601, 10, -4 }, { -12111, 10, -4 }, { -8922, 10, -4 }, { 11929, 10, -4 }, { 7706, 10, -4 }, { 32314, 10, -4 }, { 25794, 10, -4 }, { -32824, 10, -4 }, { -29185, 10, -4 }, { 2848, 10, -4 }, { 3325, 10, -4 }, { -4482, 10, -4 }, { -1431, 10, -3 }, { -34986, 10, -4 }, { 42906, 10, -4 }, { 35021, 10, -4 }, { 25173, 10, -4 }, { 34221, 10, -4 }, { 51434, 10, -4 }, { 42637, 10, -4 }, { -58711, 10, -4 }, { -47729, 10, -4 }, { -43439, 10, -4 }, { -38145, 10, -4 }, { -51866, 10, -4 }, { -35294, 10, -4 }, { 32782, 10, -4 } }, y { { -28119, 10, -4 }, { -4163, 10, -4 }, { 19386, 10, -4 }, { 7735, 10, -4 }, { 17948, 10, -4 }, { -984, 10, -4 }, { 8252, 10, -4 }, { 4556, 10, -4 }, { 19502, 10, -4 }, { 2856, 10, -4 }, { -5181, 10, -4 }, { 1917, 10, -4 }, { -4755, 10, -4 }, { -18228, 10, -4 }, { -644, 10, -4 }, { -20078, 10, -4 }, { -12307, 10, -4 }, { -7991, 10, -4 }, { 19297, 10, -4 }, { 29178, 10, -4 }, { 25959, 10, -4 }, { 19337, 10, -4 }, { -9619, 10, -4 }, { 7129, 10, -4 }, { -556, 10, -4 }, { 26417, 10, -4 }, { 1601, 10, -3 }, { 25184, 10, -4 }, { 13535, 10, -4 }, { -3843, 10, -4 }, { 11339, 10, -4 }, { -3323, 10, -4 }, { -2402, 10, -4 }, { -19075, 10, -4 }, { -20594, 10, -4 }, { -357, 10, -3 }, { 1024, 10, -3 }, { -51, 10, -2 }, { -25239, 10, -4 }, { -23303, 10, -4 }, { -23629, 10, -4 }, { -267, 10, -2 } }, z { { 668, 10, -3 }, { 12697, 10, -4 }, { -7463, 10, -4 }, { 8372, 10, -4 }, { -1828, 10, -4 }, { 14906, 10, -4 }, { -2701, 10, -4 }, { -5272, 10, -4 }, { 17812, 10, -4 }, { 2218, 10, -4 }, { -6632, 10, -4 }, { -19997, 10, -4 }, { 3778, 10, -4 }, { 1044, 10, -4 }, { -19168, 10, -4 }, { -4446, 10, -4 }, { 5408, 10, -4 }, { 22096, 10, -4 }, { -18431, 10, -4 }, { -4729, 10, -4 }, { -5821, 10, -4 }, { 9056, 10, -4 }, { 19579, 10, -4 }, { 22182, 10, -4 }, { -912, 10, -3 }, { 16512, 10, -4 }, { 28184, 10, -4 }, { 16584, 10, -4 }, { 67, 10, -4 }, { -2223, 10, -3 }, { -25481, 10, -4 }, { -24056, 10, -4 }, { 14308, 10, -4 }, { 5702, 10, -4 }, { -9549, 10, -4 }, { -1898, 10, -3 }, { -20282, 10, -4 }, { -27979, 10, -4 }, { -13475, 10, -4 }, { -241, 10, -3 }, { 3729, 10, -4 }, { 16299, 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 "0006CA8E00000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1744, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35566, 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 { "10062212 137 18202007603552398747", "10498660 4 14056990672508956911", "10730089 88 17241044288856474055", "11045977 3 12679469694091681717", "11118852 30 17846498102049358518", "11796584 16 17988926703997110167", "12173636 292 12396588502017719753", "12410352 35 18202279216888948679", "12916748 109 14418424329446119785", "13083527 12 15912748601150855729", "13237642 15 13470684858466853383", "13549 16 17749105608323126153", "14026960 21 11743836937203894674", "14123260 362 12035450545088995693", "1420 369 17274832384484072847", "14251739 40 18408884057286447574", "14251757 17 17024017177449434799", "15239154 128 12035722145883171591", "15342816 4 18130793386087622916", "1798214 20 18413668028162859775", "18186145 218 16298111985841012425", "200 152 18341897385174408400", "20621476 91 14548433861469126183", "20626108 58 17203322360174543313", "20645477 70 17968106338780688904", "20671657 53 18409171021315868653", "21069387 34 18408328791071378681", "21250096 35 18202560683301831899", "21503847 285 9078849488669459674", "22959321 60 13470409941778583849", "23253445 4 12391509819686715327", "23532345 42 16056881346657313344", "23557571 272 16127549067845832161", "23559900 14 18334575797723100752", "23596394 208 17894627088956103779", "251288 83 15841549699765940128", "31174 14 13470412132665663092", "312425 83 17095245847094228294", "32948 21 15647049335549500026", "339767 52 18342727512322305966", "4990 188 17385998503246812785", "5161694 15 17095527304906523187", "5281201 14 16877952658505188237", "573450 72 17561089085845586345", "59682541 52 18188750800710443991", "76465 3 18060414711950871265", "960060 61 18113340816650593414", "9882013 296 13901907834117673165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3234, 10, -1 }, { 1001, 10, -2 }, { 227, 10, -2 }, { 172, 10, -2 }, { 421, 10, -2 }, { 79, 10, -2 }, { -31, 10, -2 }, { 561, 10, -2 }, { -374, 10, -2 }, { -182, 10, -2 }, { 55, 10, -2 }, { 72, 10, -2 }, { -27, 10, -2 }, { -121, 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 { 608197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 20, 121, 210, 200, 304, 93, 152, 314, 168, 201, 159, 138, 298, 173, 194, 45, 297, 273, 147, 57, 319, 86, 139, 191, 284, 202, 296, 214, 272, 290, 301, 8, 253, 239, 190, 213, 59, 266, 81, 308, 70, 90, 221, 243, 145, 252, 38, 175, 234, 307, 271, 310, 177, 268, 14, 107, 88, 244, 162, 49, 135, 140, 101, 142, 306, 216, 265, 269, 10, 312, 257, 248, 317, 55, 185, 199, 171, 282, 309, 64, 209, 120, 180, 92, 250, 238, 136, 320, 4, 208, 52, 211, 28, 124, 165, 230, 54, 232, 259, 280, 22, 305, 258, 277, 186, 187, 275, 302, 6, 164, 195, 192, 157, 204, 41, 283, 155, 227, 207, 105, 196, 128, 60, 114, 289, 193, 286, 167, 264, 287, 149, 13, 256, 144, 160, 226, 137, 11, 73, 176, 156, 112, 169, 96, 2, 154, 235, 117, 241, 43, 189, 65, 267, 281, 127, 228, 206, 220, 183, 300, 205, 182, 224, 247, 148, 3, 184, 274, 141, 97, 78, 130, 109, 108, 23, 203, 129, 245, 292, 66, 40, 87, 12, 56, 7, 99, 37, 318, 174, 288, 262, 166, 82, 233, 236, 254, 197, 74, 83, 125, 240, 229, 113, 278, 242, 299, 69, 115, 100, 71, 150, 33, 291, 212, 35, 313, 321, 68, 222, 62, 231, 50, 215, 98, 80, 16, 9, 131, 95, 111, 85, 132, 72, 91, 75, 163, 67, 260, 316, 24, 123, 36, 76, 77, 5, 276, 84, 255, 170, 237, 32, 118, 61, 116, 102, 217, 293, 161, 143, 119, 63, 15, 19, 303, 30, 251, 94, 89, 39, 218, 198, 31, 172, 134, 122, 179, 106, 315, 158, 270, 47, 46, 110, 53, 44, 225, 126, 26, 223, 263, 146, 151, 48, 17, 261, 51, 1, 188, 58, 246, 103, 181, 294, 42, 133, 178, 295, 279, 104, 21, 219, 249, 79, 153, 25, 27, 285, 311, 18, 34, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 -0.29", "11 -0.28", "12 0.14", "13 -0.29", "14 0.42", "15 0.14", "16 0.14", "2 0.14", "25 0.15", "29 0.15", "3 0.14", "33 0.15", "4 -0.28", "42 0.4", "5 0.14", "6 0.14", "7 -0.29", "8 -0.28", "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 { 7, 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 12 hydrophobe", "1 9 hydrophobe", "3 11 15 16 hydrophobe", "4 2 4 6 10 hydrophobe", "4 3 5 7 8 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }