PC-Compounds ::= { { id { id cid 2794 }, 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 }, element { cl, cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 28, 33, 7, 9, 15, 8, 12, 13, 23, 39, 11, 17, 8, 10, 14, 12, 16, 11, 34, 13, 18, 14, 35, 19, 20, 21, 36, 24, 25, 37, 22, 38, 26, 40, 27, 41, 22, 42, 43, 29, 30, 44, 45, 46, 47, 48, 49, 28, 50, 28, 51, 31, 52, 32, 53, 33, 54, 33, 55 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -67741, 10, -4 }, { 83273, 10, -4 }, { -21418, 10, -4 }, { 1115, 10, -4 }, { 32159, 10, -4 }, { 10966, 10, -4 }, { -851, 10, -3 }, { 266, 10, -3 }, { -23098, 10, -4 }, { -5253, 10, -4 }, { 855, 10, -3 }, { -11814, 10, -4 }, { 19513, 10, -4 }, { 16456, 10, -4 }, { -32426, 10, -4 }, { -35717, 10, -4 }, { -858, 10, -4 }, { -13285, 10, -4 }, { -39298, 10, -4 }, { -36517, 10, -4 }, { -3706, 10, -3 }, { -25847, 10, -4 }, { 4424, 10, -3 }, { 1294, 10, -4 }, { -3378, 10, -4 }, { -50214, 10, -4 }, { -47433, 10, -4 }, { -54282, 10, -4 }, { 56057, 10, -4 }, { 44653, 10, -4 }, { 68099, 10, -4 }, { 56695, 10, -4 }, { 68418, 10, -4 }, { -13545, 10, -4 }, { 24121, 10, -4 }, { -44774, 10, -4 }, { -9837, 10, -4 }, { -4565, 10, -4 }, { 32875, 10, -4 }, { -36228, 10, -4 }, { -31263, 10, -4 }, { -46886, 10, -4 }, { -26869, 10, -4 }, { 3025, 10, -4 }, { -7402, 10, -4 }, { 10043, 10, -4 }, { -12108, 10, -4 }, { -5181, 10, -4 }, { 5217, 10, -4 }, { -55453, 10, -4 }, { -50487, 10, -4 }, { 55948, 10, -4 }, { 35791, 10, -4 }, { 77155, 10, -4 }, { 5681, 10, -3 } }, y { { 28684, 10, -4 }, { -13447, 10, -4 }, { -7641, 10, -4 }, { -24931, 10, -4 }, { 11158, 10, -4 }, { 28856, 10, -4 }, { -2176, 10, -4 }, { -1204, 10, -3 }, { -21902, 10, -4 }, { 10867, 10, -4 }, { 16108, 10, -4 }, { -30176, 10, -4 }, { 6196, 10, -4 }, { -6813, 10, -4 }, { 998, 10, -4 }, { -28027, 10, -4 }, { 37158, 10, -4 }, { -44122, 10, -4 }, { 5621, 10, -4 }, { 4964, 10, -4 }, { -41926, 10, -4 }, { -49976, 10, -4 }, { 5339, 10, -4 }, { 5026, 10, -3 }, { 39434, 10, -4 }, { 14173, 10, -4 }, { 13516, 10, -4 }, { 1812, 10, -3 }, { 8001, 10, -4 }, { -3205, 10, -4 }, { 221, 10, -3 }, { -8997, 10, -4 }, { -6289, 10, -4 }, { 17492, 10, -4 }, { -14398, 10, -4 }, { -2215, 10, -3 }, { 33598, 10, -4 }, { -50511, 10, -4 }, { 20464, 10, -4 }, { 2617, 10, -4 }, { 1446, 10, -4 }, { -46435, 10, -4 }, { -60784, 10, -4 }, { 48453, 10, -4 }, { 56846, 10, -4 }, { 55608, 10, -4 }, { 45878, 10, -4 }, { 301, 10, -2 }, { 44317, 10, -4 }, { 17685, 10, -4 }, { 16512, 10, -4 }, { 14603, 10, -4 }, { -5296, 10, -4 }, { 4406, 10, -4 }, { -15549, 10, -4 } }, z { { -5717, 10, -4 }, { -10583, 10, -4 }, { 646, 10, -4 }, { 3732, 10, -4 }, { 6377, 10, -4 }, { 3546, 10, -4 }, { 2001, 10, -4 }, { 3552, 10, -4 }, { 836, 10, -4 }, { 208, 10, -3 }, { 3556, 10, -4 }, { 2385, 10, -4 }, { 5043, 10, -4 }, { 5002, 10, -4 }, { -865, 10, -4 }, { -504, 10, -4 }, { 1989, 10, -4 }, { 2601, 10, -4 }, { 10377, 10, -4 }, { -13613, 10, -4 }, { -274, 10, -4 }, { 1285, 10, -4 }, { 237, 10, -3 }, { 9418, 10, -4 }, { -12842, 10, -4 }, { 8878, 10, -4 }, { -15112, 10, -4 }, { -3867, 10, -4 }, { 9396, 10, -4 }, { -8715, 10, -4 }, { 5397, 10, -4 }, { -12715, 10, -4 }, { -5658, 10, -4 }, { 273, 10, -4 }, { 6346, 10, -4 }, { -1742, 10, -4 }, { 709, 10, -3 }, { 3802, 10, -4 }, { 10362, 10, -4 }, { 20364, 10, -4 }, { -22457, 10, -4 }, { -1315, 10, -4 }, { 1466, 10, -4 }, { 20086, 10, -4 }, { 8441, 10, -4 }, { 5552, 10, -4 }, { -14331, 10, -4 }, { -18259, 10, -4 }, { -17578, 10, -4 }, { 1773, 10, -3 }, { -25104, 10, -4 }, { 18036, 10, -4 }, { -14648, 10, -4 }, { 10993, 10, -4 }, { -21388, 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 "00000AEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1321221, 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 { 55877, 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 { "10050765 1 18193837269917076168", "10165383 225 18262237721235953493", "10290309 65 18045773495209652405", "10675989 125 17760078520089587805", "10835480 77 18201152252647939696", "10940486 97 18261675968945671501", "1100329 8 18410855503315809577", "11136131 41 17828765036977280211", "11796584 16 18411979174836044114", "12643181 29 18411418398136184734", "12758862 11 18272931614414467704", "12788726 201 18262234405284038824", "12857493 111 18198339757527368071", "13540713 4 18128527361484542160", "13911987 19 18262789654392467421", "140371 6 18271258157179285636", "14347332 77 18123470750305806647", "14415360 78 18264185012137628301", "14790565 3 18123755253218117177", "14955137 171 18263661686955796105", "15183329 4 18342737369588235274", "15230672 131 18262516992858284290", "15328829 1 17386555861949433088", "15439362 3 18195807362915468095", "15890870 6 18336543803662922341", "15927050 60 18411131412289704575", "17492 89 17979637062897135963", "19311894 1 18411420647949617611", "19319366 153 17531517681540177427", "19958102 18 18266181630694907518", "20600515 1 18200891641857682488", "21307412 95 18200607916819041998", "21756936 100 17560532711882935963", "22311459 1 18339080394178152336", "22440779 20 16520790728865208602", "23559900 14 18052249888953521803", "23576562 1 18041561467885097053", "244849 19 17416669440138501258", "283562 15 18126286346165789360", "335352 9 18411138026137673500", "3383291 50 18411417337004787563", "4058900 60 18192153690339893489", "4073 2 18342739650537876298", "4144715 1 18265614475673227728", "484989 97 18264762337736322727", "563151 97 18125441900314734953", "58902169 19 17603596231783774238", "59755656 215 18340206276773010252", "6009941 240 18342457045831798902", "6371380 46 18342732988300068232", "6669772 16 18269840817993081951", "6698420 124 18201729418457444299", "70251023 43 17832145296219313227", "7226269 152 18408326566716318748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66294, 10, -2 }, { 1616, 10, -2 }, { 613, 10, -2 }, { 11, 10, -1 }, { 2617, 10, -2 }, { 219, 10, -2 }, { 25, 10, -2 }, { -124, 10, -2 }, { 442, 10, -2 }, { -813, 10, -2 }, { -52, 10, -2 }, { 12, 10, -2 }, { -48, 10, -2 }, { 168, 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 { 1444825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 5, 4, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 -0.14", "11 0.42", "12 0.18", "13 0.11", "14 -0.14", "15 0.1", "16 -0.15", "17 0.25", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.3", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "34 0.15", "35 0.15", "36 0.15", "38 0.15", "39 0.4", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.7", "7 0.11", "8 0.42", "9 0.1" } }, { 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 { 4, 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 { "11", "1 3 cation", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 17 24 25 hydrophobe", "6 15 19 20 26 27 28 rings", "6 23 29 30 31 32 33 rings", "6 3 4 7 8 9 12 rings", "6 7 8 10 11 13 14 rings", "6 9 12 16 18 21 22 rings" } } }, count { heavy-atom 33, 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 3 } } }