PC-Compounds ::= { { id { id cid 71968 }, 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, 54, 55, 56, 57 }, element { cl, o, o, o, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 13, 17, 22, 11, 40, 41, 13, 15, 42, 16, 17, 19, 14, 45, 46, 10, 11, 31, 32, 12, 33, 34, 13, 35, 14, 36, 37, 38, 39, 17, 43, 44, 18, 20, 21, 22, 47, 48, 49, 23, 50, 24, 51, 25, 24, 52, 26, 27, 28, 53, 29, 54, 30, 55, 30, 56, 57 }, order { single, double, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 9, bottom 13, below 35, parity clockwise, 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, 54, 55, 56, 57 }, conformers { { x { { 5559, 10, -3 }, { -18355, 10, -4 }, { 102, 10, -3 }, { 3537, 10, -3 }, { -45583, 10, -4 }, { -15579, 10, -4 }, { 20769, 10, -4 }, { -6925, 10, -3 }, { -3895, 10, -3 }, { -53356, 10, -4 }, { -37491, 10, -4 }, { -54303, 10, -4 }, { -22916, 10, -4 }, { -68604, 10, -4 }, { -1479, 10, -4 }, { 29307, 10, -4 }, { 6754, 10, -4 }, { 3291, 10, -3 }, { 26969, 10, -4 }, { 33317, 10, -4 }, { 41129, 10, -4 }, { 28569, 10, -4 }, { 41537, 10, -4 }, { 45443, 10, -4 }, { 16004, 10, -4 }, { 8279, 10, -4 }, { 1263, 10, -3 }, { -3464, 10, -4 }, { 888, 10, -4 }, { -7158, 10, -4 }, { -32532, 10, -4 }, { -35191, 10, -4 }, { -56958, 10, -4 }, { -59975, 10, -4 }, { -40593, 10, -4 }, { -50877, 10, -4 }, { -47573, 10, -4 }, { -75378, 10, -4 }, { -72116, 10, -4 }, { -55484, 10, -4 }, { -43981, 10, -4 }, { -20146, 10, -4 }, { 933, 10, -4 }, { 497, 10, -4 }, { -65887, 10, -4 }, { -629, 10, -2 }, { 24046, 10, -4 }, { 3787, 10, -3 }, { 23507, 10, -4 }, { 30292, 10, -4 }, { 44171, 10, -4 }, { 44821, 10, -4 }, { 10911, 10, -4 }, { 18726, 10, -4 }, { -9719, 10, -4 }, { -1996, 10, -4 }, { -16302, 10, -4 } }, y { { -35164, 10, -4 }, { 23716, 10, -4 }, { -4497, 10, -4 }, { 18701, 10, -4 }, { 2315, 10, -3 }, { 13912, 10, -4 }, { 6963, 10, -4 }, { -38548, 10, -4 }, { -814, 10, -4 }, { -6027, 10, -4 }, { 13266, 10, -4 }, { -19904, 10, -4 }, { 17689, 10, -4 }, { -25254, 10, -4 }, { 16685, 10, -4 }, { -3279, 10, -4 }, { 5232, 10, -4 }, { -2406, 10, -4 }, { 18835, 10, -4 }, { -13394, 10, -4 }, { -12379, 10, -4 }, { 8402, 10, -4 }, { -23366, 10, -4 }, { -22859, 10, -4 }, { 7611, 10, -4 }, { -3738, 10, -4 }, { 18262, 10, -4 }, { -4476, 10, -4 }, { 17525, 10, -4 }, { 6155, 10, -4 }, { -7769, 10, -4 }, { -859, 10, -4 }, { -6442, 10, -4 }, { 759, 10, -4 }, { 13221, 10, -4 }, { -19369, 10, -4 }, { -26793, 10, -4 }, { -18567, 10, -4 }, { -25808, 10, -4 }, { 21245, 10, -4 }, { 22382, 10, -4 }, { 8664, 10, -4 }, { 25991, 10, -4 }, { 17694, 10, -4 }, { -3816, 10, -3 }, { -44819, 10, -4 }, { 27694, 10, -4 }, { 17914, 10, -4 }, { 19831, 10, -4 }, { -13815, 10, -4 }, { -11968, 10, -4 }, { -31472, 10, -4 }, { -12289, 10, -4 }, { 27213, 10, -4 }, { -13339, 10, -4 }, { 25804, 10, -4 }, { 5581, 10, -4 } }, z { { -5026, 10, -4 }, { 265, 10, -4 }, { 11961, 10, -4 }, { -11213, 10, -4 }, { 3804, 10, -4 }, { 21124, 10, -4 }, { 17417, 10, -4 }, { -674, 10, -3 }, { 4938, 10, -4 }, { 5109, 10, -4 }, { 10902, 10, -4 }, { -1291, 10, -4 }, { 9962, 10, -4 }, { -787, 10, -4 }, { 2265, 10, -3 }, { 1174, 10, -3 }, { 16929, 10, -4 }, { -144, 10, -3 }, { 23505, 10, -4 }, { 20072, 10, -4 }, { -6689, 10, -4 }, { -10205, 10, -4 }, { 14822, 10, -4 }, { 1441, 10, -4 }, { -18219, 10, -4 }, { -17268, 10, -4 }, { -26254, 10, -4 }, { -24762, 10, -4 }, { -33747, 10, -4 }, { -33001, 10, -4 }, { 10503, 10, -4 }, { -5386, 10, -4 }, { 15458, 10, -4 }, { -383, 10, -4 }, { 21416, 10, -4 }, { -11702, 10, -4 }, { 3972, 10, -4 }, { -6203, 10, -4 }, { 9573, 10, -4 }, { 5246, 10, -4 }, { -6236, 10, -4 }, { 28525, 10, -4 }, { 17437, 10, -4 }, { 33353, 10, -4 }, { -16356, 10, -4 }, { -1812, 10, -4 }, { 178, 10, -2 }, { 2343, 10, -3 }, { 33827, 10, -4 }, { 30488, 10, -4 }, { -17129, 10, -4 }, { 21277, 10, -4 }, { -11146, 10, -4 }, { -26993, 10, -4 }, { -24206, 10, -4 }, { -40158, 10, -4 }, { -38832, 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 "0001192000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940274, 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 { 50746, 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 { "10076449 9 14692017891709625750", "10556698 54 14565022245476002951", "11421498 54 17761229004046672726", "11796584 16 18198063573285565531", "12166972 35 18114180878469283631", "131258 38 18269822276265895198", "13140716 1 14688364063713835480", "13726171 33 17630914735277254593", "14178342 30 15623985855302580392", "14289585 56 17240762818380932831", "14537116 161 15141221258224601015", "15001296 14 16734382923483243927", "17357779 13 16009041527197893244", "20775438 99 17751920469812436043", "21304304 249 16126953094426636252", "25222932 49 17987794258106239155", "2748736 6 8141545483468469787", "392239 28 14332829440640658090", "46194498 28 13625256432330061661", "465052 167 17560804346198118427", "513532 50 16878780642263880001", "57527358 35 18341618066651485064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58172, 10, -2 }, { 1292, 10, -2 }, { 35, 10, -1 }, { 325, 10, -2 }, { 193, 10, -1 }, { 246, 10, -2 }, { -107, 10, -2 }, { 163, 10, -1 }, { -32, 10, -2 }, { 137, 10, -2 }, { -115, 10, -2 }, { -91, 10, -2 }, { -219, 10, -2 }, { -189, 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 { 1204788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 73, 13, 285, 224, 162, 268, 42, 226, 120, 158, 125, 258, 209, 199, 260, 8, 188, 306, 89, 62, 295, 232, 32, 284, 245, 178, 276, 246, 118, 292, 195, 74, 34, 76, 54, 234, 59, 57, 113, 187, 145, 279, 144, 171, 115, 70, 169, 92, 65, 286, 218, 49, 86, 263, 142, 204, 302, 16, 159, 48, 281, 150, 267, 136, 28, 126, 87, 97, 261, 247, 105, 165, 244, 275, 135, 205, 95, 24, 134, 272, 88, 233, 78, 75, 240, 38, 307, 41, 124, 296, 15, 185, 270, 291, 100, 221, 132, 301, 238, 106, 21, 72, 84, 112, 180, 308, 262, 58, 47, 175, 288, 69, 222, 213, 290, 172, 43, 251, 241, 177, 287, 168, 266, 131, 176, 61, 94, 170, 11, 194, 278, 117, 141, 190, 283, 98, 230, 212, 6, 5, 160, 280, 130, 154, 253, 101, 282, 109, 202, 297, 161, 225, 243, 256, 155, 20, 36, 192, 46, 66, 252, 104, 214, 29, 91, 39, 183, 153, 193, 19, 269, 119, 35, 257, 80, 99, 196, 264, 300, 271, 50, 138, 294, 93, 189, 23, 12, 184, 25, 207, 197, 1, 147, 111, 174, 2, 83, 182, 304, 51, 265, 236, 44, 242, 85, 219, 116, 3, 90, 273, 149, 79, 107, 139, 68, 81, 220, 9, 200, 7, 298, 229, 37, 146, 123, 129, 152, 206, 17, 71, 45, 167, 173, 30, 82, 133, 10, 239, 31, 114, 179, 198, 33, 164, 181, 103, 223, 250, 186, 67, 274, 148, 110, 64, 53, 157, 299, 108, 163, 254, 237, 227, 156, 55, 211, 259, 18, 166, 22, 128, 203, 293, 127, 137, 26, 63, 303, 231, 249, 52, 255, 102, 216, 56, 210, 201, 277, 228, 77, 191, 217, 143, 121, 60, 27, 96, 40, 215, 305, 235, 309, 140, 289, 208, 248, 151, 14, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "11 0.33", "13 0.57", "14 0.27", "15 0.36", "16 0.12", "17 0.57", "18 0.09", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.4", "23 -0.15", "24 0.18", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "40 0.36", "41 0.36", "42 0.37", "45 0.36", "46 0.36", "5 -0.99", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.48", "8 -0.99" } }, { 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 { 12, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 8 cation", "1 8 donor", "6 16 18 20 21 23 24 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }