PC-Compounds ::= { { id { id cid 45698664 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 20, 24, 8, 18, 13, 18, 9, 10, 26, 9, 13, 20, 23, 9, 12, 25, 11, 14, 13, 15, 27, 28, 29, 16, 30, 17, 31, 17, 32, 33, 19, 20, 21, 22, 34, 23, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 25, 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 }, conformers { { x { { -16179, 10, -4 }, { -11277, 10, -4 }, { 42323, 10, -4 }, { -26198, 10, -4 }, { 12827, 10, -4 }, { 21059, 10, -4 }, { -39683, 10, -4 }, { -1238, 10, -4 }, { 11801, 10, -4 }, { 24689, 10, -4 }, { 35192, 10, -4 }, { -1015, 10, -4 }, { 33162, 10, -4 }, { 26343, 10, -4 }, { 47228, 10, -4 }, { 38354, 10, -4 }, { 48763, 10, -4 }, { -23393, 10, -4 }, { -33027, 10, -4 }, { -30978, 10, -4 }, { -44765, 10, -4 }, { -53964, 10, -4 }, { -50978, 10, -4 }, { -9047, 10, -4 }, { -2547, 10, -4 }, { 5245, 10, -4 }, { -10478, 10, -4 }, { 7138, 10, -4 }, { 251, 10, -4 }, { 18318, 10, -4 }, { 5545, 10, -3 }, { 39599, 10, -4 }, { 5809, 10, -3 }, { -46857, 10, -4 }, { -63178, 10, -4 }, { -57823, 10, -4 }, { -1559, 10, -3 }, { -761, 10, -3 }, { 655, 10, -4 } }, y { { -12669, 10, -4 }, { 10708, 10, -4 }, { 18008, 10, -4 }, { 25032, 10, -4 }, { 867, 10, -4 }, { 1935, 10, -3 }, { -19706, 10, -4 }, { 20642, 10, -4 }, { 13335, 10, -4 }, { -634, 10, -3 }, { -62, 10, -3 }, { 28496, 10, -4 }, { 12952, 10, -4 }, { -19053, 10, -4 }, { -75, 10, -2 }, { -25949, 10, -4 }, { -20186, 10, -4 }, { 14179, 10, -4 }, { 2916, 10, -4 }, { -9386, 10, -4 }, { 4746, 10, -4 }, { -5636, 10, -4 }, { -17557, 10, -4 }, { -26629, 10, -4 }, { 27469, 10, -4 }, { -3269, 10, -4 }, { 33805, 10, -4 }, { 35799, 10, -4 }, { 21872, 10, -4 }, { -23671, 10, -4 }, { -3189, 10, -4 }, { -35832, 10, -4 }, { -25596, 10, -4 }, { 14198, 10, -4 }, { -4439, 10, -4 }, { -25965, 10, -4 }, { -35361, 10, -4 }, { -2397, 10, -3 }, { -29189, 10, -4 } }, z { { 16154, 10, -4 }, { -3774, 10, -4 }, { 13893, 10, -4 }, { 6335, 10, -4 }, { -7156, 10, -4 }, { 5443, 10, -4 }, { 5939, 10, -4 }, { -3506, 10, -4 }, { -1448, 10, -4 }, { -5639, 10, -4 }, { 1669, 10, -4 }, { -1641, 10, -3 }, { 7482, 10, -4 }, { -11195, 10, -4 }, { 3422, 10, -4 }, { -9458, 10, -4 }, { -2171, 10, -4 }, { 1489, 10, -4 }, { 61, 10, -3 }, { 6647, 10, -4 }, { -6617, 10, -4 }, { -7573, 10, -4 }, { -117, 10, -3 }, { 7034, 10, -4 }, { 499, 10, -3 }, { -12449, 10, -4 }, { -17879, 10, -4 }, { -16517, 10, -4 }, { -2505, 10, -3 }, { -1689, 10, -3 }, { 9059, 10, -4 }, { -13791, 10, -4 }, { -851, 10, -4 }, { -11554, 10, -4 }, { -13154, 10, -4 }, { -1612, 10, -4 }, { 7692, 10, -4 }, { -3472, 10, -4 }, { 1137, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B94E6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734989, 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 { 45731, 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 { "10366900 7 18130513044982629448", "10693767 8 17982997137201282807", "108634 29 18188214319875784442", "12363563 72 18335996301994194967", "12633257 1 18128830637594252736", "12892183 10 17989202655208508792", "13402501 40 18410012117936425078", "13533116 47 18202281428965586241", "13544653 18 18343023298082353229", "13583140 156 16199573680808424521", "13761468 95 14582812952776509879", "14341114 328 15554450738343481575", "14790565 3 17185314240987057909", "14866123 147 18051698737686543921", "15196674 1 18410293622850896987", "15352361 1 18410576171442980671", "15635459 17 18411421708970160738", "16752209 62 17023461937025626100", "17093844 170 18336262426984669066", "17357779 13 18409448068080797694", "17492 89 18192716863421383891", "1813 80 17749108898036220245", "19141452 34 18267029345248806013", "19438510 23 14331126478356715002", "20028762 73 17988916773537623215", "20403669 9 18409167679752048150", "21033650 10 16805881762943599709", "21279426 13 18336259055873048725", "21285901 2 18261106374492811172", "21781051 124 16660938781037302499", "221490 88 18270964544872468036", "22393880 68 18189043218920523599", "23559900 14 18410571811924827968", "23572383 38 18337102466769256227", "3004659 81 17894349990408389564", "316301 35 18337105671025946690", "351380 180 18413106152004263211", "463206 1 18126845126286085007", "5104073 3 18130505249516604944", "5283173 99 18188480286147588917", "9709674 26 18336831991134848675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46521, 10, -2 }, { 1117, 10, -2 }, { 326, 10, -2 }, { 121, 10, -2 }, { 243, 10, -2 }, { 36, 10, -2 }, { -5, 10, -2 }, { -554, 10, -2 }, { 5, 10, -1 }, { -69, 10, -2 }, { 28, 10, -2 }, { -22, 10, -2 }, { 7, 10, -2 }, { 155, 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 { 995168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 176, 207, 163, 217, 27, 262, 155, 304, 128, 67, 328, 279, 182, 286, 210, 151, 283, 316, 254, 7, 171, 248, 238, 211, 218, 243, 63, 11, 122, 204, 156, 84, 298, 249, 135, 268, 154, 270, 305, 108, 314, 2, 76, 177, 239, 125, 200, 293, 160, 88, 83, 276, 61, 127, 323, 170, 282, 167, 72, 41, 255, 38, 294, 123, 55, 285, 70, 242, 4, 227, 327, 47, 208, 107, 245, 106, 281, 120, 75, 291, 81, 179, 219, 264, 250, 205, 113, 102, 139, 259, 99, 313, 131, 58, 180, 166, 280, 112, 215, 115, 300, 318, 261, 214, 44, 229, 45, 159, 191, 121, 183, 60, 85, 287, 31, 233, 147, 46, 273, 284, 143, 231, 104, 138, 244, 333, 195, 20, 330, 105, 303, 17, 203, 33, 311, 13, 266, 100, 129, 137, 240, 277, 235, 16, 173, 299, 132, 26, 212, 59, 3, 53, 296, 269, 140, 228, 224, 32, 82, 221, 324, 315, 145, 320, 54, 90, 216, 252, 150, 49, 96, 209, 230, 162, 18, 28, 272, 275, 184, 77, 310, 80, 65, 91, 97, 40, 130, 331, 114, 133, 92, 62, 68, 194, 87, 188, 312, 73, 64, 142, 30, 329, 223, 109, 265, 175, 42, 301, 126, 247, 34, 297, 174, 149, 169, 263, 199, 24, 220, 197, 23, 307, 124, 111, 141, 319, 93, 89, 144, 152, 185, 326, 22, 94, 190, 232, 25, 43, 257, 192, 251, 117, 29, 274, 37, 332, 206, 292, 79, 325, 6, 186, 322, 158, 172, 271, 198, 178, 15, 116, 50, 165, 69, 258, 236, 201, 136, 52, 71, 241, 56, 321, 246, 213, 98, 51, 74, 5, 39, 193, 189, 302, 118, 202, 35, 21, 222, 134, 57, 103, 168, 317, 8, 226, 290, 308, 10, 196, 187, 225, 153, 278, 48, 148, 253, 9, 146, 66, 234, 12, 237, 119, 161, 95, 267, 181, 309, 260, 86, 19, 110, 288, 289, 101, 256, 306, 295, 14, 164, 157, 36, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.33", "10 0.1", "11 0.09", "13 0.69", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.09", "2 -0.43", "20 0.41", "21 -0.15", "22 -0.15", "23 0.16", "24 0.23", "26 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.55", "6 -0.66", "7 -0.62", "8 0.34", "9 0.44" } }, { 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 { 5, 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 { "9", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 11 14 15 16 17 rings", "6 5 6 9 10 11 13 rings", "6 7 19 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 3 } } }