PC-Compounds ::= { { id { id cid 68781830 }, 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 }, element { cl, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 19, 27, 21, 30, 12, 13, 14, 9, 16, 43, 16, 22, 16, 23, 23, 49, 50, 10, 11, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 41, 42, 17, 18, 19, 44, 20, 45, 21, 21, 46, 24, 25, 24, 26, 28, 47, 29, 48, 31, 51, 52, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 79434, 10, -4 }, { -65454, 10, -4 }, { -76441, 10, -4 }, { -14638, 10, -4 }, { 19547, 10, -4 }, { 38526, 10, -4 }, { 39316, 10, -4 }, { 595, 10, -2 }, { 1132, 10, -3 }, { 7598, 10, -4 }, { -1303, 10, -4 }, { -2658, 10, -4 }, { -11252, 10, -4 }, { -24555, 10, -4 }, { -38369, 10, -4 }, { 33063, 10, -4 }, { -45654, 10, -4 }, { -43878, 10, -4 }, { -58448, 10, -4 }, { -56674, 10, -4 }, { -63958, 10, -4 }, { 51673, 10, -4 }, { 52461, 10, -4 }, { 593, 10, -2 }, { 5817, 10, -3 }, { 7304, 10, -3 }, { -68248, 10, -4 }, { 7183, 10, -3 }, { 79276, 10, -4 }, { -81339, 10, -4 }, { -81183, 10, -4 }, { 16846, 10, -4 }, { 3322, 10, -4 }, { 16424, 10, -4 }, { 1299, 10, -4 }, { -6199, 10, -4 }, { 1898, 10, -4 }, { -5401, 10, -4 }, { -20173, 10, -4 }, { -7193, 10, -4 }, { -25135, 10, -4 }, { -21734, 10, -4 }, { 15308, 10, -4 }, { -413, 10, -2 }, { -38301, 10, -4 }, { -6031, 10, -3 }, { 52429, 10, -4 }, { 79141, 10, -4 }, { 69019, 10, -4 }, { 53927, 10, -4 }, { -69224, 10, -4 }, { -60029, 10, -4 }, { 89897, 10, -4 }, { -91379, 10, -4 }, { -82391, 10, -4 }, { -75261, 10, -4 }, { -80475, 10, -4 }, { -89459, 10, -4 }, { -83577, 10, -4 } }, y { { 33177, 10, -4 }, { 17591, 10, -4 }, { -6961, 10, -4 }, { 153, 10, -4 }, { -10216, 10, -4 }, { 3116, 10, -4 }, { -19326, 10, -4 }, { -28388, 10, -4 }, { 206, 10, -4 }, { 1056, 10, -3 }, { -5864, 10, -4 }, { 5189, 10, -4 }, { -10652, 10, -4 }, { -4418, 10, -4 }, { -5063, 10, -4 }, { -8763, 10, -4 }, { 6663, 10, -4 }, { -17384, 10, -4 }, { 6066, 10, -4 }, { -1798, 10, -3 }, { -6255, 10, -4 }, { 4596, 10, -4 }, { -17507, 10, -4 }, { -5746, 10, -4 }, { 16523, 10, -4 }, { -4086, 10, -4 }, { 25484, 10, -4 }, { 18251, 10, -4 }, { 7938, 10, -4 }, { -19941, 10, -4 }, { 33034, 10, -4 }, { 5114, 10, -4 }, { 1935, 10, -3 }, { 14105, 10, -4 }, { -1424, 10, -3 }, { 1701, 10, -4 }, { -2641, 10, -4 }, { 13433, 10, -4 }, { -14068, 10, -4 }, { -19351, 10, -4 }, { 2595, 10, -4 }, { -14049, 10, -4 }, { -18989, 10, -4 }, { 16262, 10, -4 }, { -2659, 10, -3 }, { -27889, 10, -4 }, { 24669, 10, -4 }, { -1189, 10, -3 }, { -30091, 10, -4 }, { -36572, 10, -4 }, { 19183, 10, -4 }, { 32558, 10, -4 }, { 9128, 10, -4 }, { -18626, 10, -4 }, { -26253, 10, -4 }, { -24678, 10, -4 }, { 39395, 10, -4 }, { 26072, 10, -4 }, { 39294, 10, -4 } }, z { { -7425, 10, -4 }, { -208, 10, -3 }, { -9079, 10, -4 }, { 3598, 10, -4 }, { -4386, 10, -4 }, { -5191, 10, -4 }, { 3551, 10, -4 }, { 11557, 10, -4 }, { -10221, 10, -4 }, { 411, 10, -4 }, { -16378, 10, -4 }, { 10445, 10, -4 }, { -5756, 10, -4 }, { 1333, 10, -3 }, { 7378, 10, -4 }, { -189, 10, -3 }, { 5374, 10, -4 }, { 3856, 10, -4 }, { -152, 10, -4 }, { -1666, 10, -4 }, { -3671, 10, -4 }, { -2792, 10, -4 }, { 5821, 10, -4 }, { 2874, 10, -4 }, { -5879, 10, -4 }, { 5338, 10, -4 }, { 9467, 10, -4 }, { -3459, 10, -4 }, { 2156, 10, -4 }, { -124, 10, -2 }, { 7268, 10, -4 }, { -18334, 10, -4 }, { -4599, 10, -4 }, { 5853, 10, -4 }, { -22964, 10, -4 }, { -22655, 10, -4 }, { 16646, 10, -4 }, { 17145, 10, -4 }, { -11121, 10, -4 }, { -436, 10, -4 }, { 21775, 10, -4 }, { 178, 10, -2 }, { -1605, 10, -4 }, { 8043, 10, -4 }, { 5365, 10, -4 }, { -4159, 10, -4 }, { -10278, 10, -4 }, { 9789, 10, -4 }, { 8568, 10, -4 }, { 13724, 10, -4 }, { 18395, 10, -4 }, { 11015, 10, -4 }, { 4119, 10, -4 }, { -16569, 10, -4 }, { -351, 10, -3 }, { -20184, 10, -4 }, { -1616, 10, -4 }, { 5545, 10, -4 }, { 15909, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0419870600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1036962, 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 { 50782, 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 { "10835480 77 18113620135653876456", "11181472 205 18269564849222018288", "11315181 36 18335138718223206231", "11719270 70 17989205915183684230", "11991303 11 16271922761413053540", "12082328 90 18413387636240555503", "12236239 1 18411419505419978690", "125118 31 18410859858744943848", "12539765 74 18201447947607279046", "13533116 47 18040716923260363234", "14251764 18 18410855477397766911", "14347424 109 18333729083939072042", "14394314 77 18260832570760473873", "15183329 4 15574712491101353339", "15276724 80 18260544481096498573", "15461852 350 17917993914696765783", "15554971 5 18410007732410546224", "1577012 14 18412266116804618169", "16120349 18 18261387905726193668", "16989713 51 17059480968370271271", "195137 175 18341899580314413377", "21130935 74 18187087243132215010", "21150785 3 18201438112137074991", "21298829 104 18334580122664983625", "22224240 67 18040432231231646394", "23559900 14 18263359351923912545", "23569943 247 16951676979233204635", "23576562 1 17274246374862567921", "24771293 8 18187087282145369972", "255183 451 18195532494458717678", "3663271 9 18408323284886674475", "4073 2 17968382350591174098", "4169191 19 18411139134497757037", "444735 82 18187931733336130396", "44880568 143 18271816674789741749", "4625314 4 18412829079980765934", "6328613 192 18409167718659734129", "99344 41 18411981334392411863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60319, 10, -2 }, { 2951, 10, -2 }, { 29, 10, -1 }, { 111, 10, -2 }, { 419, 10, -2 }, { 176, 10, -2 }, { 8, 10, -2 }, { 1168, 10, -2 }, { 1, 10, 0 }, { 85, 10, -2 }, { -29, 10, -2 }, { 49, 10, -2 }, { -15, 10, -2 }, { -376, 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 { 1285766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 114, 40, 156, 145, 96, 110, 104, 127, 87, 38, 116, 25, 99, 21, 177, 107, 168, 115, 141, 68, 173, 135, 154, 160, 157, 49, 70, 85, 23, 15, 176, 44, 101, 139, 108, 165, 8, 89, 10, 151, 112, 166, 172, 50, 45, 72, 111, 63, 138, 150, 67, 86, 93, 58, 20, 132, 175, 174, 118, 167, 28, 64, 133, 95, 31, 113, 52, 98, 80, 74, 130, 56, 13, 122, 124, 84, 55, 26, 140, 81, 16, 178, 159, 33, 131, 148, 66, 61, 41, 22, 125, 117, 121, 120, 158, 153, 170, 5, 11, 119, 90, 30, 18, 94, 83, 51, 43, 57, 126, 60, 27, 109, 29, 169, 9, 102, 6, 147, 134, 171, 161, 54, 155, 36, 14, 100, 163, 53, 144, 137, 79, 73, 142, 82, 136, 164, 105, 34, 149, 59, 4, 39, 97, 17, 71, 24, 47, 76, 19, 103, 152, 92, 42, 12, 48, 146, 162, 37, 128, 62, 129, 88, 65, 7, 1, 75, 32, 106, 35, 69, 2, 46, 77, 91, 123, 143, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "12 0.27", "13 0.27", "14 0.41", "15 -0.14", "16 0.72", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.31", "23 0.41", "25 -0.15", "26 -0.15", "27 0.28", "28 0.18", "29 -0.15", "3 -0.36", "30 0.28", "4 -0.81", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.87", "50 0.4", "53 0.15", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.37" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 8 donor", "4 5 6 7 16 cation", "6 15 17 18 19 20 21 rings", "6 22 24 25 26 28 29 rings", "6 4 9 10 11 12 13 rings", "6 6 7 16 22 23 24 rings" } } }, count { heavy-atom 31, 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 12 } } }