PC-Compounds ::= { { id { id cid 53465491 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 3, 4, 6, 23, 22, 32, 8, 10, 14, 16, 18, 9, 10, 11, 33, 9, 12, 34, 35, 36, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 45, 46, 20, 21, 17, 22, 47, 19, 48, 49, 19, 50, 51, 52, 53, 25, 54, 26, 55, 56, 57, 27, 28, 25, 26, 27, 58, 59, 29, 30, 60, 31, 61, 31, 62, 63, 64, 65, 66 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 11, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 17, bottom 22, below 47, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -23447, 10, -4 }, { 1053, 10, -4 }, { -31925, 10, -4 }, { -12166, 10, -4 }, { 35902, 10, -4 }, { -17987, 10, -4 }, { 58595, 10, -4 }, { 36496, 10, -4 }, { 5031, 10, -3 }, { 49892, 10, -4 }, { 59874, 10, -4 }, { 3569, 10, -3 }, { 4635, 10, -3 }, { 28279, 10, -4 }, { 13439, 10, -4 }, { -5331, 10, -4 }, { -6256, 10, -4 }, { -27863, 10, -4 }, { -21062, 10, -4 }, { 5797, 10, -4 }, { 7337, 10, -4 }, { -4202, 10, -4 }, { -33642, 10, -4 }, { -14055, 10, -4 }, { -7951, 10, -4 }, { -6411, 10, -4 }, { -28317, 10, -4 }, { -47444, 10, -4 }, { -36794, 10, -4 }, { -55922, 10, -4 }, { -50596, 10, -4 }, { 2357, 10, -4 }, { 68524, 10, -4 }, { 28635, 10, -4 }, { 53523, 10, -4 }, { 50693, 10, -4 }, { 5152, 10, -3 }, { 52459, 10, -4 }, { 65364, 10, -4 }, { 65855, 10, -4 }, { 25754, 10, -4 }, { 36963, 10, -4 }, { 47553, 10, -4 }, { 42806, 10, -4 }, { 30961, 10, -4 }, { 30653, 10, -4 }, { 3174, 10, -4 }, { -3238, 10, -4 }, { 17, 10, -4 }, { -37266, 10, -4 }, { -29921, 10, -4 }, { -24071, 10, -4 }, { -23608, 10, -4 }, { 10404, 10, -4 }, { 13184, 10, -4 }, { 278, 10, -3 }, { -13874, 10, -4 }, { -13758, 10, -4 }, { -11011, 10, -4 }, { -51935, 10, -4 }, { -32832, 10, -4 }, { -66669, 10, -4 }, { -57198, 10, -4 }, { 9222, 10, -4 }, { -7417, 10, -4 }, { 645, 10, -3 } }, y { { -9843, 10, -4 }, { -29222, 10, -4 }, { -20656, 10, -4 }, { -537, 10, -3 }, { 13052, 10, -4 }, { -13564, 10, -4 }, { 5893, 10, -4 }, { 1168, 10, -4 }, { 1881, 10, -4 }, { 17089, 10, -4 }, { -6189, 10, -4 }, { -11468, 10, -4 }, { -11718, 10, -4 }, { 23959, 10, -4 }, { 21952, 10, -4 }, { -21125, 10, -4 }, { -24995, 10, -4 }, { -17044, 10, -4 }, { -27709, 10, -4 }, { 17664, 10, -4 }, { 24382, 10, -4 }, { -33315, 10, -4 }, { 4021, 10, -4 }, { 18238, 10, -4 }, { 15806, 10, -4 }, { 22524, 10, -4 }, { 16308, 10, -4 }, { 2511, 10, -4 }, { 27084, 10, -4 }, { 13288, 10, -4 }, { 25573, 10, -4 }, { -40177, 10, -4 }, { 9502, 10, -4 }, { 71, 10, -3 }, { -7586, 10, -4 }, { 9639, 10, -4 }, { 18516, 10, -4 }, { 26484, 10, -4 }, { -14157, 10, -4 }, { -3448, 10, -4 }, { -12286, 10, -4 }, { -20317, 10, -4 }, { -21909, 10, -4 }, { -5705, 10, -4 }, { 25551, 10, -4 }, { 3343, 10, -3 }, { -14393, 10, -4 }, { -16489, 10, -4 }, { -33535, 10, -4 }, { -20826, 10, -4 }, { -8094, 10, -4 }, { -27206, 10, -4 }, { -37691, 10, -4 }, { 15768, 10, -4 }, { 27724, 10, -4 }, { -4055, 10, -3 }, { -38283, 10, -4 }, { 12546, 10, -4 }, { 24487, 10, -4 }, { -6914, 10, -4 }, { 3674, 10, -3 }, { 12114, 10, -4 }, { 33963, 10, -4 }, { -47669, 10, -4 }, { -44679, 10, -4 }, { -36426, 10, -4 } }, z { { -877, 10, -3 }, { -12581, 10, -4 }, { -13524, 10, -4 }, { -16779, 10, -4 }, { -1536, 10, -4 }, { 6774, 10, -4 }, { 154, 10, -3 }, { 7263, 10, -4 }, { 13641, 10, -4 }, { -4265, 10, -4 }, { -7928, 10, -4 }, { -1534, 10, -4 }, { -12575, 10, -4 }, { 4458, 10, -4 }, { 2888, 10, -4 }, { 9035, 10, -4 }, { 23812, 10, -4 }, { 17338, 10, -4 }, { 25823, 10, -4 }, { 13741, 10, -4 }, { -9416, 10, -4 }, { -58, 10, -4 }, { -543, 10, -3 }, { -18, 10, -4 }, { 12287, 10, -4 }, { -10869, 10, -4 }, { -1526, 10, -4 }, { -6769, 10, -4 }, { 104, 10, -3 }, { -4205, 10, -4 }, { -301, 10, -4 }, { -21556, 10, -4 }, { 4405, 10, -4 }, { 14861, 10, -4 }, { 18105, 10, -4 }, { 21388, 10, -4 }, { -14996, 10, -4 }, { 804, 10, -4 }, { -2751, 10, -4 }, { -16698, 10, -4 }, { -6103, 10, -4 }, { 4831, 10, -4 }, { -16421, 10, -4 }, { -21047, 10, -4 }, { 1499, 10, -3 }, { -597, 10, -4 }, { 7488, 10, -4 }, { 30055, 10, -4 }, { 26523, 10, -4 }, { 13237, 10, -4 }, { 23298, 10, -4 }, { 36326, 10, -4 }, { 22068, 10, -4 }, { 23398, 10, -4 }, { -17946, 10, -4 }, { 432, 10, -3 }, { -1455, 10, -4 }, { 20881, 10, -4 }, { -20527, 10, -4 }, { -9755, 10, -4 }, { 4098, 10, -4 }, { -5239, 10, -4 }, { 1698, 10, -4 }, { -17498, 10, -4 }, { -23542, 10, -4 }, { -30974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD19300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851932, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 18047223931657381947", "107951 10 18113900450963277507", "11513181 2 18202002131764668542", "12156800 1 17316520346118244539", "12166972 35 13398333707546363401", "12422481 6 18120408507727715123", "12788726 201 18270115708689807040", "13135754 10 17024042634300490233", "13402501 40 18412546475100323132", "1361 2 18200870682258672166", "13726171 33 17901426494891096212", "14020679 6 18113908151881597001", "14028597 1 17203059482880874841", "14659021 117 17909807053899998920", "14790565 3 18115585916358202625", "14840074 17 17458351805730648172", "15361156 5 18410860992695516180", "15664445 248 17331397572314107331", "15968369 153 18270390732667187145", "17349148 13 14405187299953028993", "17980427 23 11819278815854441089", "19315092 285 14260790508299364396", "19319366 153 16805314462509749640", "19930381 70 17841152156076399855", "20642791 35 17690003328263038581", "20764821 26 17985288287119796262", "21033648 29 18201993357119530426", "21133410 230 17680183804379153707", "23419403 2 17833874553722065979", "23559900 14 18201146758783953216", "3004659 81 18410011010246488276", "3298306 158 18191298286999014837", "3383291 50 18339635737143599627", "340366 18 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datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1355969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3548, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 39, 57, 115, 137, 120, 44, 70, 113, 38, 132, 106, 53, 87, 116, 130, 122, 63, 133, 155, 49, 86, 154, 9, 152, 119, 160, 25, 58, 80, 159, 151, 8, 83, 50, 149, 92, 143, 1, 52, 121, 144, 145, 21, 29, 100, 59, 90, 14, 42, 56, 55, 6, 84, 10, 124, 31, 26, 46, 99, 12, 98, 13, 35, 142, 51, 101, 48, 77, 126, 73, 165, 3, 32, 163, 164, 67, 140, 4, 74, 20, 110, 108, 45, 27, 79, 91, 24, 40, 22, 16, 141, 64, 47, 18, 81, 75, 71, 37, 7, 114, 157, 117, 125, 139, 97, 150, 43, 68, 135, 69, 23, 107, 95, 111, 127, 17, 76, 89, 156, 104, 19, 34, 15, 128, 33, 93, 65, 28, 131, 61, 123, 41, 36, 129, 5, 11, 148, 147, 66, 146, 102, 136, 78, 30, 62, 153, 166, 112, 118, 96, 161, 72, 82, 134, 85, 88, 103, 105, 94, 138, 158, 54, 162, 109 } } } } }, 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 1.45", "10 0.27", "14 0.41", "15 -0.14", "16 0.36", "18 0.36", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.28", "23 -0.01", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.65", "5 -0.81", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "8 0.27" } }, { 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 { 92, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 6 16 17 18 19 rings", "6 15 20 21 24 25 26 rings", "6 23 27 28 29 30 31 rings", "8 5 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }