PC-Compounds ::= { { id { id cid 178033 }, 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 { s, p, o, o, n, 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, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 8, 3, 4, 16, 11, 6, 9, 10, 8, 17, 18, 11, 12, 13, 19, 20, 21, 14, 22, 23, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 16, 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 }, conformers { { x { { -4668, 10, -4 }, { -21157, 10, -4 }, { -27577, 10, -4 }, { -17359, 10, -4 }, { 30695, 10, -4 }, { 20563, 10, -4 }, { -30485, 10, -4 }, { 7943, 10, -4 }, { 42763, 10, -4 }, { 33909, 10, -4 }, { -31987, 10, -4 }, { -36078, 10, -4 }, { -15878, 10, -4 }, { 39637, 10, -4 }, { 43974, 10, -4 }, { -34294, 10, -4 }, { 17669, 10, -4 }, { 24335, 10, -4 }, { -36156, 10, -4 }, { 3985, 10, -4 }, { 9458, 10, -4 }, { 47712, 10, -4 }, { 49983, 10, -4 }, { 37648, 10, -4 }, { 25184, 10, -4 }, { -2637, 10, -3 }, { -42514, 10, -4 }, { -30623, 10, -4 }, { -46638, 10, -4 }, { -35353, 10, -4 }, { -14893, 10, -4 }, { -9523, 10, -4 }, { -12044, 10, -4 }, { 34733, 10, -4 }, { 33441, 10, -4 }, { 48977, 10, -4 }, { 54108, 10, -4 }, { 41132, 10, -4 }, { 44459, 10, -4 }, { -36878, 10, -4 }, { -43244, 10, -4 }, { -31186, 10, -4 } }, y { { -1243, 10, -3 }, { -17377, 10, -4 }, { -4228, 10, -4 }, { -278, 10, -2 }, { 2134, 10, -4 }, { -2601, 10, -4 }, { 19736, 10, -4 }, { -655, 10, -3 }, { 6309, 10, -4 }, { -8272, 10, -4 }, { 6761, 10, -4 }, { 31541, 10, -4 }, { 22301, 10, -4 }, { 1712, 10, -3 }, { -3277, 10, -4 }, { -23368, 10, -4 }, { 5345, 10, -4 }, { -11055, 10, -4 }, { 18759, 10, -4 }, { 1859, 10, -4 }, { -14966, 10, -4 }, { -2127, 10, -4 }, { 10772, 10, -4 }, { -17416, 10, -4 }, { -10969, 10, -4 }, { 7374, 10, -4 }, { 5078, 10, -4 }, { 32984, 10, -4 }, { 29942, 10, -4 }, { 40804, 10, -4 }, { 31741, 10, -4 }, { 22882, 10, -4 }, { 14361, 10, -4 }, { 13155, 10, -4 }, { 25088, 10, -4 }, { 21744, 10, -4 }, { -2624, 10, -4 }, { 6489, 10, -4 }, { -10292, 10, -4 }, { -15991, 10, -4 }, { -25525, 10, -4 }, { -32566, 10, -4 } }, z { { -12898, 10, -4 }, { -907, 10, -4 }, { 61, 10, -2 }, { 9277, 10, -4 }, { 392, 10, -4 }, { -8991, 10, -4 }, { 632, 10, -3 }, { -1423, 10, -4 }, { -6754, 10, -4 }, { 10166, 10, -4 }, { -1671, 10, -4 }, { -1589, 10, -4 }, { 10087, 10, -4 }, { -1696, 10, -3 }, { 20392, 10, -4 }, { -1154, 10, -3 }, { -15954, 10, -4 }, { -14905, 10, -4 }, { 15665, 10, -4 }, { 4316, 10, -4 }, { 5351, 10, -4 }, { -1173, 10, -3 }, { 161, 10, -4 }, { 5392, 10, -4 }, { 16166, 10, -4 }, { -11044, 10, -4 }, { -4185, 10, -4 }, { -10977, 10, -4 }, { -4013, 10, -4 }, { 4208, 10, -4 }, { 15555, 10, -4 }, { 1189, 10, -4 }, { 1657, 10, -3 }, { -25905, 10, -4 }, { -127, 10, -2 }, { -20356, 10, -4 }, { 16316, 10, -4 }, { 24462, 10, -4 }, { 28801, 10, -4 }, { -19185, 10, -4 }, { -5639, 10, -4 }, { -16574, 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 "0002B77100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 123212, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "12788726 201 18337954609739872883", "14957384 54 18042685005185347228", "17834072 32 18338245851351077301", "18186145 218 16486983920487041334", "19078846 21 18408878547586997052", "20681651 13 17023458771650546962", "21427221 339 18042118761350433450", "21524375 3 18126001568685443863", "2306618 200 18114444722304388767", "23402539 116 18272362123046935007", "23503958 25 17988646345569250568", "23532345 12 18335130991255371770", "23557571 272 17846232089017645175", "23559900 14 18057611967028982926", "23598291 2 18259701203449823830", "3268164 11 17774998029146775479", "341906 21 18343014497952722800", "7615 1 18187640332209203198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32025, 10, -2 }, { 94, 10, -1 }, { 321, 10, -2 }, { 157, 10, -2 }, { 708, 10, -2 }, { 84, 10, -2 }, { 14, 10, -2 }, { 317, 10, -2 }, { 51, 10, -2 }, { -51, 10, -1 }, { -1, 10, -1 }, { 186, 10, -2 }, { -4, 10, -2 }, { -168, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 559085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2148, 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 { 2, 172, 280, 85, 128, 251, 346, 321, 50, 236, 310, 77, 297, 107, 48, 329, 174, 249, 18, 129, 323, 9, 160, 30, 146, 54, 312, 339, 349, 59, 317, 281, 19, 155, 274, 55, 278, 161, 46, 185, 14, 344, 102, 320, 181, 244, 58, 262, 15, 52, 70, 122, 243, 275, 268, 191, 112, 232, 75, 259, 318, 117, 60, 151, 167, 229, 29, 138, 254, 45, 352, 265, 204, 217, 20, 284, 197, 51, 195, 65, 188, 96, 111, 10, 333, 40, 289, 79, 73, 240, 142, 343, 269, 89, 308, 270, 211, 247, 22, 83, 288, 165, 7, 42, 199, 194, 338, 139, 82, 131, 212, 193, 342, 34, 6, 241, 148, 279, 325, 263, 64, 182, 239, 170, 104, 147, 178, 108, 67, 245, 311, 57, 233, 304, 264, 282, 168, 260, 183, 118, 347, 345, 119, 84, 335, 303, 189, 115, 340, 69, 319, 97, 252, 26, 225, 301, 266, 210, 238, 276, 175, 256, 99, 242, 287, 216, 132, 350, 137, 180, 246, 331, 116, 11, 277, 314, 120, 186, 8, 94, 100, 201, 222, 176, 237, 353, 203, 32, 206, 196, 98, 21, 227, 124, 127, 92, 334, 136, 224, 145, 218, 141, 302, 154, 272, 293, 298, 330, 258, 164, 39, 152, 166, 230, 341, 261, 36, 113, 253, 177, 38, 90, 221, 91, 1, 44, 250, 35, 153, 156, 190, 267, 143, 66, 33, 294, 110, 202, 171, 309, 17, 88, 3, 300, 324, 61, 133, 351, 5, 47, 336, 337, 296, 80, 78, 53, 326, 71, 286, 114, 103, 223, 43, 215, 149, 130, 105, 255, 306, 290, 173, 332, 121, 159, 109, 248, 207, 295, 307, 123, 322, 27, 134, 28, 192, 208, 228, 169, 257, 235, 200, 209, 283, 292, 198, 76, 24, 348, 305, 49, 150, 328, 327, 126, 234, 219, 285, 13, 41, 291, 179, 16, 271, 313, 316, 25, 163, 101, 158, 12, 214, 157, 315, 95, 4, 56, 86, 213, 299, 220, 87, 74, 23, 125, 72, 68, 226, 31, 37, 162, 187, 140, 231, 63, 93, 135, 205, 144, 81, 273, 106, 184, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.48", "10 0.27", "11 0.28", "2 1.22", "3 -0.55", "4 -0.7", "5 -0.81", "6 0.27", "8 0.23", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "2", "1 5 cation", "3 7 12 13 hydrophobe" } } }, count { heavy-atom 16, 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 } } }