PC-Compounds ::= { { id { id cid 27888076 }, 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 }, element { br, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 4, 5, 7, 16, 16, 21, 15, 13, 14, 15, 17, 38, 24, 27, 28, 11, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 18, 19, 39, 40, 20, 41, 22, 23, 21, 42, 25, 43, 26, 44, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, double, double, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 13708, 10, -4 }, { -37227, 10, -4 }, { -12905, 10, -4 }, { -37562, 10, -4 }, { -48494, 10, -4 }, { -871, 10, -3 }, { -32949, 10, -4 }, { 2137, 10, -4 }, { 46187, 10, -4 }, { -2132, 10, -3 }, { -19736, 10, -4 }, { -33256, 10, -4 }, { -20463, 10, -4 }, { -33484, 10, -4 }, { -8773, 10, -4 }, { -22943, 10, -4 }, { 15348, 10, -4 }, { -18042, 10, -4 }, { 23469, 10, -4 }, { -5885, 10, -4 }, { -1958, 10, -4 }, { 28356, 10, -4 }, { 26124, 10, -4 }, { 38558, 10, -4 }, { 35901, 10, -4 }, { 33669, 10, -4 }, { 51312, 10, -4 }, { 48939, 10, -4 }, { -22997, 10, -4 }, { -10504, 10, -4 }, { -27947, 10, -4 }, { -4245, 10, -3 }, { -33539, 10, -4 }, { -20408, 10, -4 }, { -1165, 10, -3 }, { -25106, 10, -4 }, { -42772, 10, -4 }, { 912, 10, -4 }, { 14353, 10, -4 }, { 20356, 10, -4 }, { -22954, 10, -4 }, { -387, 10, -4 }, { 26352, 10, -4 }, { 22403, 10, -4 }, { 39468, 10, -4 }, { 35463, 10, -4 }, { 57003, 10, -4 }, { 43163, 10, -4 }, { 58142, 10, -4 }, { 54944, 10, -4 }, { 54645, 10, -4 }, { 39668, 10, -4 } }, y { { 44166, 10, -4 }, { 14357, 10, -4 }, { 30526, 10, -4 }, { 19402, 10, -4 }, { 16114, 10, -4 }, { -24826, 10, -4 }, { -2241, 10, -4 }, { -3362, 10, -3 }, { 12538, 10, -4 }, { -28883, 10, -4 }, { -2047, 10, -3 }, { -24317, 10, -4 }, { -5446, 10, -4 }, { -9213, 10, -4 }, { -28738, 10, -4 }, { 21052, 10, -4 }, { -34741, 10, -4 }, { 2026, 10, -3 }, { -2229, 10, -3 }, { 27528, 10, -4 }, { 33598, 10, -4 }, { -15207, 10, -4 }, { -17804, 10, -4 }, { 844, 10, -4 }, { -3641, 10, -4 }, { -6238, 10, -4 }, { 19968, 10, -4 }, { 17325, 10, -4 }, { -39343, 10, -4 }, { -22676, 10, -4 }, { -23112, 10, -4 }, { -27175, 10, -4 }, { -2948, 10, -3 }, { -239, 10, -4 }, { -2308, 10, -4 }, { -6186, 10, -4 }, { -6711, 10, -4 }, { -37108, 10, -4 }, { -37064, 10, -4 }, { -43244, 10, -4 }, { 14881, 10, -4 }, { 28231, 10, -4 }, { -18579, 10, -4 }, { -23248, 10, -4 }, { 1515, 10, -4 }, { -3165, 10, -4 }, { 28779, 10, -4 }, { 23644, 10, -4 }, { 1384, 10, -3 }, { 26489, 10, -4 }, { 9946, 10, -4 }, { 19756, 10, -4 } }, z { { -3382, 10, -4 }, { 5296, 10, -4 }, { 7513, 10, -4 }, { 18849, 10, -4 }, { -3608, 10, -4 }, { -16808, 10, -4 }, { 5625, 10, -4 }, { 1819, 10, -4 }, { 4081, 10, -4 }, { 3072, 10, -4 }, { 1575, 10, -3 }, { -5337, 10, -4 }, { 13111, 10, -4 }, { -7541, 10, -4 }, { -5166, 10, -4 }, { -2621, 10, -4 }, { -3931, 10, -4 }, { -15471, 10, -4 }, { -1821, 10, -4 }, { -17018, 10, -4 }, { -5292, 10, -4 }, { -12799, 10, -4 }, { 11117, 10, -4 }, { 2099, 10, -4 }, { -1084, 10, -3 }, { 13078, 10, -4 }, { -726, 10, -3 }, { 17484, 10, -4 }, { 5979, 10, -4 }, { 21203, 10, -4 }, { 22558, 10, -4 }, { -5, 10, -3 }, { -15008, 10, -4 }, { 22743, 10, -4 }, { 7416, 10, -4 }, { -13846, 10, -4 }, { -12769, 10, -4 }, { 11275, 10, -4 }, { -14595, 10, -4 }, { 831, 10, -4 }, { -23471, 10, -4 }, { -26321, 10, -4 }, { -22935, 10, -4 }, { 19758, 10, -4 }, { -19701, 10, -4 }, { 23333, 10, -4 }, { -409, 10, -3 }, { -13595, 10, -4 }, { -13247, 10, -4 }, { 17356, 10, -4 }, { 23231, 10, -4 }, { 22795, 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 "01A989CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623731, 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 { 45688, 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 { "10498660 4 18412265029830167838", "10670039 82 18264216958208896390", "10864689 126 18411141338349464172", "10871710 139 18339924934381694687", "11014199 57 17546728613599683246", "11513181 2 17988650700423873262", "12100795 323 18338233761022763996", "13122387 1 18193837029266778916", "13402501 40 18411134727766255448", "1361 2 18410854318210634801", "13773456 30 17757527691557266188", "14081887 123 18410007728448089596", "14117953 113 18337667504076822764", "14468879 13 18335709312427566075", "14840074 17 18263093256434064145", "15297060 5 18271544056193649376", "17977149 70 18268729255113561612", "19930381 70 18122061996843012497", "20764821 26 18410285879188496520", "20765182 5 17763740288862839324", "23536364 44 17119758093674600582", "238 59 17545018430340883141", "25265897 201 17843437113084920879", "35225 105 18119528730478631758", "463206 1 17618229849968112729", "469060 322 17530678848630765878", "474144 1 17679033843959412900", "6287921 2 18124042221373609676", "9543594 6 17978510068269758296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55732, 10, -2 }, { 908, 10, -2 }, { 587, 10, -2 }, { 16, 10, -1 }, { 596, 10, -2 }, { 155, 10, -2 }, { 17, 10, -2 }, { 273, 10, -2 }, { 176, 10, -2 }, { -57, 10, -2 }, { -96, 10, -2 }, { 11, 10, -2 }, { 23, 10, -2 }, { 5, 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 { 1129559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3296, 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 { 1, 218, 112, 124, 8, 24, 143, 227, 213, 241, 132, 78, 176, 188, 166, 221, 111, 201, 189, 239, 100, 228, 110, 123, 45, 195, 175, 83, 203, 178, 105, 212, 120, 230, 71, 30, 118, 9, 229, 82, 144, 223, 89, 198, 49, 59, 31, 174, 216, 219, 119, 164, 6, 165, 234, 182, 12, 103, 156, 73, 33, 90, 138, 172, 158, 199, 205, 217, 186, 39, 226, 155, 94, 196, 18, 115, 95, 61, 58, 75, 184, 16, 190, 125, 81, 72, 74, 170, 2, 50, 19, 129, 98, 70, 208, 67, 76, 211, 117, 167, 107, 93, 207, 240, 51, 38, 180, 231, 86, 154, 77, 225, 233, 3, 97, 91, 17, 10, 48, 224, 104, 142, 136, 116, 160, 235, 243, 47, 130, 121, 28, 101, 62, 29, 25, 220, 27, 242, 79, 44, 14, 53, 193, 177, 56, 159, 232, 5, 237, 173, 40, 131, 145, 92, 64, 114, 55, 194, 169, 69, 36, 206, 141, 139, 202, 35, 23, 34, 20, 42, 185, 32, 163, 215, 15, 181, 179, 7, 183, 88, 102, 41, 133, 126, 197, 222, 171, 96, 37, 87, 26, 148, 108, 152, 63, 52, 210, 106, 238, 150, 146, 147, 209, 204, 135, 236, 54, 113, 43, 84, 162, 214, 168, 46, 11, 66, 200, 187, 192, 128, 191, 122, 134, 109, 151, 85, 161, 157, 60, 153, 13, 80, 99, 127, 22, 21, 57, 149, 65, 4, 68, 140, 137 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.06", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 -0.14", "2 1.5", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "3 -0.08", "38 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.73", "9 -0.84" } }, { 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 { "9", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "5 3 16 18 20 21 rings", "6 19 22 23 24 25 26 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }