PC-Compound ::= { id { id cid 102604 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 10, 3, 4, 6, 15, 5, 16, 17, 7, 18, 19, 8, 20, 21, 22, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 12, 13, 14, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 15, 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 }, conformers { { x { { -29754, 10, -4 }, { 312, 10, -3 }, { -8726, 10, -4 }, { 14956, 10, -4 }, { -15606, 10, -4 }, { -1483, 10, -4 }, { 20116, 10, -4 }, { -26872, 10, -4 }, { 31499, 10, -4 }, { -33428, 10, -4 }, { 30788, 10, -4 }, { -44665, 10, -4 }, { 42587, 10, -4 }, { 17468, 10, -4 }, { 6846, 10, -4 }, { -16229, 10, -4 }, { -5475, 10, -4 }, { 23152, 10, -4 }, { 12016, 10, -4 }, { -19766, 10, -4 }, { -8302, 10, -4 }, { 6632, 10, -4 }, { -9924, 10, -4 }, { -4519, 10, -4 }, { 23726, 10, -4 }, { 12209, 10, -4 }, { -22929, 10, -4 }, { -34653, 10, -4 }, { 41364, 10, -4 }, { -48823, 10, -4 }, { -40865, 10, -4 }, { -52563, 10, -4 }, { 43033, 10, -4 }, { 41848, 10, -4 }, { 52018, 10, -4 }, { 1615, 10, -3 }, { 17109, 10, -4 }, { 8816, 10, -4 } }, y { { -14847, 10, -4 }, { 24765, 10, -4 }, { 17594, 10, -4 }, { 1559, 10, -3 }, { 6835, 10, -4 }, { 32472, 10, -4 }, { 7257, 10, -4 }, { -195, 10, -4 }, { -1607, 10, -4 }, { -1147, 10, -3 }, { -14164, 10, -4 }, { -1869, 10, -3 }, { -22533, 10, -4 }, { -21006, 10, -4 }, { 32181, 10, -4 }, { 25151, 10, -4 }, { 13251, 10, -4 }, { 21779, 10, -4 }, { 8938, 10, -4 }, { 11317, 10, -4 }, { -622, 10, -4 }, { 38764, 10, -4 }, { 39033, 10, -4 }, { 25747, 10, -4 }, { 1395, 10, -3 }, { 1298, 10, -4 }, { -4491, 10, -4 }, { 7073, 10, -4 }, { 2927, 10, -4 }, { -26327, 10, -4 }, { -23519, 10, -4 }, { -11581, 10, -4 }, { -31679, 10, -4 }, { -25297, 10, -4 }, { -17148, 10, -4 }, { -24224, 10, -4 }, { -29906, 10, -4 }, { -14883, 10, -4 } }, z { { -12326, 10, -4 }, { 825, 10, -4 }, { 7643, 10, -4 }, { -2846, 10, -4 }, { -868, 10, -4 }, { -11598, 10, -4 }, { 8919, 10, -4 }, { 6718, 10, -4 }, { 469, 10, -3 }, { -1085, 10, -4 }, { -117, 10, -4 }, { 5888, 10, -4 }, { -4183, 10, -4 }, { -1659, 10, -4 }, { 8024, 10, -4 }, { 10339, 10, -4 }, { 17163, 10, -4 }, { -6741, 10, -4 }, { -11067, 10, -4 }, { -9964, 10, -4 }, { -414, 10, -3 }, { -15416, 10, -4 }, { -923, 10, -3 }, { -19684, 10, -4 }, { 16829, 10, -4 }, { 13541, 10, -4 }, { 15998, 10, -4 }, { 9306, 10, -4 }, { 5544, 10, -4 }, { -743, 10, -4 }, { 14923, 10, -4 }, { 8441, 10, -4 }, { 1815, 10, -4 }, { -14749, 10, -4 }, { -2783, 10, -4 }, { -12049, 10, -4 }, { 4717, 10, -4 }, { 851, 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 "000190CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 130305, 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 { 15223, 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 { "10618630 7 18412262813732141976", "11322862 65 17759522170915571965", "116883 192 18262788593245920941", "12500047 106 17615122188354224604", "12841375 7 18412545392584084732", "13533116 47 18124882515547938787", "14251705 54 18410574015343115147", "14251710 61 18411421708711762915", "14251717 144 18266735960206139483", "14251731 5 18412830153121346018", "14916288 52 17765437543562878902", "20291156 8 18412827979725281115", "20388580 30 18337396044894786921", "20645477 70 18045492273815450979", "20671657 53 17968085456433645297", "20724930 33 18340207367272891976", "20871998 22 18410572907157280272", "21665056 4 17472131778613210500", "2255824 54 17904486547166936957", "23500284 5 18343024363228883873", "23530152 11 17327746604566726636", "3060560 45 17538005057763459157", "4416823 128 18413109433358946194", "449060 23 18336264557119642976", "5207 123 18411412908908998247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28224, 10, -2 }, { 753, 10, -2 }, { 36, 10, -1 }, { 98, 10, -2 }, { 17, 10, -1 }, { 169, 10, -2 }, { 9, 10, -2 }, { -846, 10, -2 }, { -21, 10, -2 }, { -31, 10, -2 }, { 94, 10, -2 }, { 24, 10, -2 }, { 22, 10, -2 }, { 33, 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 { 520907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 179, 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 { 1, 145, 311, 135, 247, 307, 37, 325, 153, 60, 331, 294, 297, 218, 17, 50, 301, 22, 75, 242, 330, 249, 288, 308, 234, 144, 296, 275, 26, 138, 238, 16, 63, 148, 169, 272, 290, 129, 180, 323, 226, 265, 13, 86, 102, 161, 279, 306, 107, 119, 82, 39, 251, 240, 228, 310, 103, 176, 25, 333, 256, 122, 7, 284, 327, 121, 214, 197, 312, 35, 101, 179, 156, 46, 257, 321, 248, 163, 285, 49, 192, 168, 155, 309, 130, 267, 332, 324, 195, 43, 18, 263, 115, 326, 184, 276, 160, 253, 280, 287, 36, 54, 205, 24, 76, 199, 313, 53, 244, 68, 300, 329, 165, 237, 246, 85, 328, 206, 241, 157, 139, 33, 149, 134, 315, 278, 136, 317, 182, 254, 32, 293, 269, 31, 274, 104, 98, 193, 137, 304, 198, 232, 125, 322, 127, 96, 62, 291, 319, 212, 112, 320, 140, 215, 73, 318, 159, 9, 45, 71, 235, 131, 141, 283, 264, 175, 270, 93, 201, 106, 126, 211, 172, 40, 229, 204, 152, 133, 220, 314, 83, 99, 90, 81, 208, 97, 77, 316, 116, 252, 236, 305, 219, 19, 124, 114, 52, 286, 6, 277, 110, 55, 94, 79, 273, 84, 170, 298, 111, 268, 289, 20, 167, 74, 28, 261, 222, 113, 260, 27, 29, 299, 89, 282, 173, 15, 203, 10, 123, 225, 183, 174, 59, 189, 51, 210, 292, 58, 262, 303, 105, 227, 69, 259, 181, 80, 250, 118, 233, 67, 202, 178, 207, 2, 162, 70, 117, 56, 108, 21, 88, 150, 78, 64, 186, 217, 271, 243, 230, 109, 302, 47, 92, 221, 258, 48, 239, 295, 143, 11, 23, 12, 120, 177, 231, 188, 44, 87, 128, 185, 5, 34, 245, 224, 66, 4, 14, 190, 216, 196, 132, 200, 8, 147, 154, 158, 151, 30, 95, 166, 194, 146, 3, 209, 255, 266, 142, 72, 191, 57, 171, 281, 213, 187, 38, 223, 61, 164, 41, 42, 91, 100, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.57", "10 0.45", "11 -0.28", "12 0.06", "13 0.14", "14 0.14", "29 0.15", "7 0.14", "8 0.06", "9 -0.29" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 acceptor", "1 6 hydrophobe", "3 11 13 14 hydrophobe" } } }, count { heavy-atom 14, 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 } }