PC-Compounds ::= { { id { id cid 62309 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, n, n, c, c, c, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 15, 24, 14, 8, 9, 10, 5, 13, 14, 6, 7, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 11, 12, 35, 15, 36, 37, 38, 39, 40, 17, 18, 16, 19, 20, 41, 42, 21, 43, 22, 44, 23, 45, 46, 47, 48, 25, 49, 25, 50, 24, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 35, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 60822, 10, -4 }, { -48564, 10, -4 }, { 13623, 10, -4 }, { -27826, 10, -4 }, { -13941, 10, -4 }, { -5227, 10, -4 }, { -9138, 10, -4 }, { 9622, 10, -4 }, { 5837, 10, -4 }, { 27941, 10, -4 }, { 3587, 10, -3 }, { 31567, 10, -4 }, { -33133, 10, -4 }, { -36632, 10, -4 }, { 50796, 10, -4 }, { -30387, 10, -4 }, { -38396, 10, -4 }, { -32449, 10, -4 }, { 57489, 10, -4 }, { -40146, 10, -4 }, { -43459, 10, -4 }, { -3751, 10, -3 }, { 71533, 10, -4 }, { 74724, 10, -4 }, { -43015, 10, -4 }, { -12603, 10, -4 }, { -7916, 10, -4 }, { -6815, 10, -4 }, { -10642, 10, -4 }, { -14569, 10, -4 }, { 14612, 10, -4 }, { 11794, 10, -4 }, { 7741, 10, -4 }, { 8181, 10, -4 }, { 30222, 10, -4 }, { 33358, 10, -4 }, { 33574, 10, -4 }, { 28216, 10, -4 }, { 27531, 10, -4 }, { 42416, 10, -4 }, { -21801, 10, -4 }, { -27088, 10, -4 }, { -38846, 10, -4 }, { -28273, 10, -4 }, { 52816, 10, -4 }, { -35276, 10, -4 }, { -43784, 10, -4 }, { -48826, 10, -4 }, { -47767, 10, -4 }, { -37188, 10, -4 }, { 78921, 10, -4 }, { 84554, 10, -4 }, { -46966, 10, -4 } }, y { { 11163, 10, -4 }, { -16537, 10, -4 }, { 1975, 10, -4 }, { -6242, 10, -4 }, { -7803, 10, -4 }, { -901, 10, -3 }, { 383, 10, -3 }, { -965, 10, -3 }, { 2756, 10, -4 }, { 1468, 10, -4 }, { 574, 10, -4 }, { 13819, 10, -4 }, { 7282, 10, -4 }, { -17287, 10, -4 }, { -408, 10, -4 }, { -31016, 10, -4 }, { 13328, 10, -4 }, { 12924, 10, -4 }, { -9701, 10, -4 }, { -42425, 10, -4 }, { 26238, 10, -4 }, { 25834, 10, -4 }, { -7321, 10, -4 }, { 3718, 10, -4 }, { 32491, 10, -4 }, { -16877, 10, -4 }, { -17847, 10, -4 }, { -399, 10, -4 }, { 13543, 10, -4 }, { 4011, 10, -4 }, { -9923, 10, -4 }, { -19061, 10, -4 }, { -5957, 10, -4 }, { 11721, 10, -4 }, { -7403, 10, -4 }, { 9076, 10, -4 }, { -8537, 10, -4 }, { 13069, 10, -4 }, { 23015, 10, -4 }, { 1514, 10, -3 }, { -32365, 10, -4 }, { -31675, 10, -4 }, { 8446, 10, -4 }, { 7737, 10, -4 }, { -17864, 10, -4 }, { -52056, 10, -4 }, { -42328, 10, -4 }, { -41689, 10, -4 }, { 31411, 10, -4 }, { 30694, 10, -4 }, { -13402, 10, -4 }, { 7766, 10, -4 }, { 42539, 10, -4 } }, z { { -12019, 10, -4 }, { -4435, 10, -4 }, { 3369, 10, -4 }, { 647, 10, -4 }, { 4198, 10, -4 }, { -83, 10, -2 }, { 1288, 10, -3 }, { -468, 10, -3 }, { 15808, 10, -4 }, { 6319, 10, -4 }, { -6851, 10, -4 }, { 14568, 10, -4 }, { -937, 10, -4 }, { -1394, 10, -4 }, { -4701, 10, -4 }, { 93, 10, -3 }, { 10087, 10, -4 }, { -13327, 10, -4 }, { 2598, 10, -4 }, { -1524, 10, -4 }, { 8578, 10, -4 }, { -14834, 10, -4 }, { 2249, 10, -4 }, { -5347, 10, -4 }, { -3881, 10, -4 }, { 10158, 10, -4 }, { -14182, 10, -4 }, { -14915, 10, -4 }, { 8008, 10, -4 }, { 22407, 10, -4 }, { -14392, 10, -4 }, { 535, 10, -4 }, { 22213, 10, -4 }, { 21618, 10, -4 }, { 12396, 10, -4 }, { -13332, 10, -4 }, { -12473, 10, -4 }, { 24964, 10, -4 }, { 10168, 10, -4 }, { 15236, 10, -4 }, { -5682, 10, -4 }, { 11348, 10, -4 }, { 19765, 10, -4 }, { -21888, 10, -4 }, { 795, 10, -3 }, { 293, 10, -4 }, { -11853, 10, -4 }, { 5112, 10, -4 }, { 17101, 10, -4 }, { -24541, 10, -4 }, { 7306, 10, -4 }, { -7299, 10, -4 }, { -5058, 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 "0000F36500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790584, 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 { 30447, 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 18269841930922043129", "10411042 1 18050288369543834935", "105312 117 18340488859345089189", "10595046 47 18260832661318576158", "11056379 131 18336824294701601899", "11101153 10 18117847830666623260", "11545043 162 18272930553061608122", "11796584 16 18341332198334628402", "11809386 21 18336260227740458794", "12107183 9 17973152934007253426", "12342043 65 17844530126327353810", "12403259 415 18131626811775412640", "12616971 3 17385736785341340372", "12788726 201 18260819441457166899", "12954195 1 18411695500461440403", "13540713 4 17916287506435430072", "13631057 29 18339641256176743595", "13673619 4 17986678267042941643", "13690498 29 18340767168767878703", "13782708 43 17916304007969052886", "14251752 14 18336826399646669824", "14347332 77 18338517572245743823", "14713325 29 18412548721458142811", "15021287 119 17167867461138757900", "15183329 4 18113898243845621454", "15230672 131 18264770957351336782", "15876981 60 18187370964460847581", "16992828 155 17386840617527518653", "17093844 174 18411695479049595936", "17844677 252 18339083795518002592", "19489759 90 18409167722854571954", "20281389 69 18259988145962431396", "20505436 4 17822569387944693137", "20511986 3 18341321233462093106", "21065201 7 18340475759721164898", "21236236 1 18408604764205506879", "21279426 13 18129670682185464862", "21709351 56 18272647957061704612", "21756936 100 17240487978864801297", "22393880 68 18413383242082758346", "23081809 10 17676490562633552014", "23198884 109 17967814963878084474", "23536379 177 18260550009568104058", "23557571 272 18343587347752929477", "23559900 14 18268704094351109723", "249057 25 17895197757419131820", "2838139 119 18335136441226590012", "3610482 184 17605014601171460918", "4015057 19 14692274188876364610", "4169191 19 16371866213306622564", "497634 4 18186797019385704551", "5283173 99 18411136948596708944", "531348 171 18334293137171821066", "559249 180 18341048536955781018", "59755656 520 18340205190141236945", "6327066 14 18043806490641588429", "6700243 42 17839783474468489758", "7808743 9 18261954029592381421" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50251, 10, -2 }, { 1679, 10, -2 }, { 342, 10, -2 }, { 129, 10, -2 }, { 3085, 10, -2 }, { 196, 10, -2 }, { -11, 10, -2 }, { -176, 10, -2 }, { 313, 10, -2 }, { -894, 10, -2 }, { 51, 10, -2 }, { -4, 10, -2 }, { -66, 10, -2 }, { -14, 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 { 1040171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, 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 { 4, 288, 293, 352, 294, 108, 266, 316, 256, 344, 233, 261, 361, 76, 163, 353, 339, 176, 334, 362, 161, 260, 62, 340, 302, 289, 85, 12, 304, 225, 81, 264, 237, 246, 327, 240, 364, 170, 88, 258, 119, 73, 276, 135, 301, 92, 126, 247, 171, 214, 277, 49, 125, 127, 102, 262, 238, 167, 324, 234, 281, 209, 354, 200, 77, 251, 189, 335, 29, 21, 194, 271, 132, 28, 193, 337, 66, 300, 318, 180, 333, 350, 58, 342, 174, 89, 151, 292, 80, 275, 265, 103, 343, 322, 188, 250, 122, 111, 347, 216, 195, 285, 166, 326, 97, 239, 227, 204, 224, 310, 191, 120, 192, 30, 295, 14, 201, 178, 164, 241, 202, 219, 149, 309, 23, 123, 357, 17, 298, 104, 75, 94, 223, 331, 196, 59, 297, 138, 359, 299, 207, 61, 25, 360, 306, 150, 291, 139, 152, 346, 71, 221, 16, 31, 9, 308, 55, 282, 290, 211, 96, 244, 79, 348, 287, 143, 351, 11, 70, 87, 158, 159, 155, 257, 320, 68, 283, 229, 254, 137, 215, 255, 53, 113, 67, 46, 365, 141, 321, 263, 187, 217, 136, 183, 91, 210, 144, 286, 185, 130, 2, 197, 307, 118, 317, 313, 100, 83, 90, 172, 105, 50, 101, 284, 279, 319, 156, 72, 82, 303, 274, 267, 186, 325, 231, 106, 15, 356, 117, 272, 349, 338, 112, 330, 10, 218, 56, 147, 242, 296, 179, 124, 154, 48, 57, 236, 110, 177, 355, 40, 230, 245, 341, 32, 243, 249, 45, 358, 169, 235, 181, 269, 336, 129, 116, 199, 145, 212, 95, 268, 93, 345, 128, 312, 228, 273, 332, 315, 13, 36, 190, 278, 280, 206, 52, 198, 157, 314, 115, 99, 39, 311, 133, 26, 222, 205, 226, 146, 168, 270, 220, 134, 63, 84, 162, 33, 323, 18, 140, 363, 41, 173, 253, 43, 54, 213, 6, 27, 74, 47, 109, 131, 259, 34, 328, 248, 19, 305, 175, 35, 142, 51, 208, 64, 165, 22, 7, 153, 42, 24, 203, 86, 98, 37, 107, 252, 329, 232, 8, 38, 65, 121, 60, 69, 5, 182, 160, 78, 114, 148, 44, 3, 20, 1, 184 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.27", "11 0.18", "13 0.12", "14 0.57", "15 -0.14", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.11", "25 -0.15", "3 -0.81", "4 -0.48", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "8 0.27", "9 0.27" } }, { 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 { 82, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 20 hydrophobe", "1 3 cation", "5 1 15 19 23 24 rings", "6 13 17 18 21 22 25 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }