PC-Compounds ::= { { id { id cid 69797509 }, 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 { o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 11, 17, 39, 20, 22, 51, 26, 29, 6, 7, 31, 32, 8, 33, 34, 9, 35, 36, 9, 10, 11, 12, 13, 14, 37, 15, 38, 16, 40, 16, 41, 21, 18, 19, 23, 42, 24, 43, 23, 24, 44, 45, 46, 25, 47, 48, 49, 50, 26, 52, 53, 27, 28, 54, 30, 55, 30, 56, 57 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -25094, 10, -4 }, { -19556, 10, -4 }, { 36606, 10, -4 }, { 63849, 10, -4 }, { -6499, 10, -3 }, { -62807, 10, -4 }, { -5111, 10, -3 }, { -48617, 10, -4 }, { -42229, 10, -4 }, { -43528, 10, -4 }, { -28187, 10, -4 }, { -438, 10, -2 }, { -38428, 10, -4 }, { -38972, 10, -4 }, { -33599, 10, -4 }, { -3387, 10, -3 }, { -5393, 10, -4 }, { 1524, 10, -4 }, { 1639, 10, -4 }, { 22503, 10, -4 }, { -28702, 10, -4 }, { 44324, 10, -4 }, { 15472, 10, -4 }, { 15586, 10, -4 }, { 59271, 10, -4 }, { 64254, 10, -4 }, { 68906, 10, -4 }, { 73437, 10, -4 }, { 68334, 10, -4 }, { 7318, 10, -3 }, { -71802, 10, -4 }, { -69441, 10, -4 }, { -63867, 10, -4 }, { -69972, 10, -4 }, { -48792, 10, -4 }, { -50308, 10, -4 }, { -47698, 10, -4 }, { -38178, 10, -4 }, { -2373, 10, -3 }, { -39242, 10, -4 }, { -29672, 10, -4 }, { -3242, 10, -4 }, { -3631, 10, -4 }, { -36776, 10, -4 }, { -24536, 10, -4 }, { -20676, 10, -4 }, { 42271, 10, -4 }, { 41786, 10, -4 }, { 20463, 10, -4 }, { 20948, 10, -4 }, { 41263, 10, -4 }, { 61446, 10, -4 }, { 64936, 10, -4 }, { 69049, 10, -4 }, { 77156, 10, -4 }, { 6792, 10, -3 }, { 76659, 10, -4 } }, y { { -23057, 10, -4 }, { -12069, 10, -4 }, { -12147, 10, -4 }, { 2593, 10, -4 }, { -20914, 10, -4 }, { -6307, 10, -4 }, { -27251, 10, -4 }, { -3805, 10, -4 }, { -15436, 10, -4 }, { 9913, 10, -4 }, { -17319, 10, -4 }, { 18351, 10, -4 }, { 14521, 10, -4 }, { 31395, 10, -4 }, { 27567, 10, -4 }, { 36003, 10, -4 }, { -12092, 10, -4 }, { -179, 10, -2 }, { -6306, 10, -4 }, { -12134, 10, -4 }, { 49949, 10, -4 }, { -1792, 10, -3 }, { -17921, 10, -4 }, { -6326, 10, -4 }, { -17067, 10, -4 }, { -2877, 10, -4 }, { 3724, 10, -4 }, { 16781, 10, -4 }, { 153, 10, -2 }, { 22752, 10, -4 }, { -26063, 10, -4 }, { -21431, 10, -4 }, { -4944, 10, -4 }, { 187, 10, -4 }, { -32033, 10, -4 }, { -34689, 10, -4 }, { 14922, 10, -4 }, { 8106, 10, -4 }, { -7686, 10, -4 }, { 37876, 10, -4 }, { 31049, 10, -4 }, { -22554, 10, -4 }, { -1743, 10, -4 }, { 56726, 10, -4 }, { 53381, 10, -4 }, { 50616, 10, -4 }, { -12787, 10, -4 }, { -28518, 10, -4 }, { -22526, 10, -4 }, { -1781, 10, -4 }, { -8009, 10, -4 }, { -2238, 10, -3 }, { -22262, 10, -4 }, { -1015, 10, -4 }, { 22296, 10, -4 }, { 19498, 10, -4 }, { 32919, 10, -4 } }, z { { -15282, 10, -4 }, { 4798, 10, -4 }, { 4543, 10, -4 }, { 10667, 10, -4 }, { 1075, 10, -4 }, { 4997, 10, -4 }, { 885, 10, -4 }, { 692, 10, -4 }, { -1315, 10, -4 }, { -391, 10, -4 }, { -4786, 10, -4 }, { 10713, 10, -4 }, { -12528, 10, -4 }, { 9681, 10, -4 }, { -13562, 10, -4 }, { -2456, 10, -4 }, { 4729, 10, -4 }, { -5899, 10, -4 }, { 15297, 10, -4 }, { 4602, 10, -4 }, { -3555, 10, -4 }, { -6026, 10, -4 }, { -5964, 10, -4 }, { 15234, 10, -4 }, { -2973, 10, -4 }, { -1688, 10, -4 }, { -12947, 10, -4 }, { -11426, 10, -4 }, { 11758, 10, -4 }, { 1129, 10, -4 }, { 7925, 10, -4 }, { -8949, 10, -4 }, { 15817, 10, -4 }, { -133, 10, -4 }, { 10463, 10, -4 }, { -71, 10, -2 }, { 20266, 10, -4 }, { -21304, 10, -4 }, { 12986, 10, -4 }, { 18402, 10, -4 }, { -23079, 10, -4 }, { -14414, 10, -4 }, { 23638, 10, -4 }, { -65, 10, -2 }, { 5976, 10, -4 }, { -1098, 10, -3 }, { -15502, 10, -4 }, { -726, 10, -3 }, { -14437, 10, -4 }, { 23525, 10, -4 }, { 12545, 10, -4 }, { 6387, 10, -4 }, { -10802, 10, -4 }, { -22703, 10, -4 }, { -20008, 10, -4 }, { 21754, 10, -4 }, { 2549, 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 "0429068500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97084, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 { "100830 39 18410291372335617116", "10087517 78 18334574641965045085", "10369192 42 17275110531125035583", "10454371 7 18411423899097598037", "10595046 47 18335139778352699850", "10670039 82 18411697694704438449", "10816530 145 17530683251394509983", "11101153 10 18336267933006336797", "11135926 11 16128375931066232230", "11477941 20 18341603858946843997", "11991303 11 17275100686902121774", "12202916 173 11819267876451237603", "12717326 25 10663553667775013205", "12857493 111 17759526955514791410", "13690498 29 17774150348341952167", "13726171 33 18269840822250794921", "14118638 360 18408038507359863210", "14415360 78 17903908968972319485", "14856354 85 18337676442015094119", "15183329 4 18343305881561267392", "15276724 80 18413390925372997206", "15419008 145 18261660503696788344", "15876981 60 18261116296648136519", "17686467 74 18264770033869564747", "17913733 40 15068620461922601936", "18603816 31 11458708373901861321", "19611394 137 17754183295297917147", "20058555 10 18410573959962441940", "20691028 202 18053381002771937544", "21424621 283 18187367623424794034", "22122407 14 17823429352383493076", "22956985 138 17250068286620567731", "2838139 119 18338224995617173956", "3418910 222 18116166630227457412", "4098825 35 18340209596825584118", "4197921 191 18114466755592294044", "44249763 50 17916852630385775906", "4616759 239 17458907153322605987", "50677037 204 18261392209194351300", "5265222 85 18131070480140403582", "5283173 99 18341048523975381634", "550186 72 18409449163335186941", "6057620 51 18261671588184965971", "7237137 82 18272933816856944770", "7808743 9 18192992617501123745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59657, 10, -2 }, { 2174, 10, -2 }, { 448, 10, -2 }, { 128, 10, -2 }, { 3644, 10, -2 }, { 564, 10, -2 }, { 4, 10, -2 }, { 502, 10, -2 }, { -105, 10, -2 }, { -624, 10, -2 }, { -71, 10, -2 }, { 54, 10, -2 }, { 25, 10, -2 }, { 22, 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 { 1290676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3273, 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 { 1, 139, 117, 64, 85, 59, 141, 72, 10, 82, 65, 53, 4, 73, 125, 123, 60, 62, 134, 61, 68, 81, 52, 114, 126, 121, 128, 88, 34, 147, 136, 135, 122, 93, 118, 3, 19, 105, 155, 102, 104, 67, 146, 74, 133, 148, 83, 152, 31, 51, 41, 92, 150, 142, 95, 98, 50, 120, 75, 70, 26, 28, 8, 111, 100, 96, 129, 138, 144, 116, 132, 106, 22, 149, 7, 91, 78, 137, 110, 76, 38, 156, 108, 151, 86, 25, 21, 89, 157, 6, 37, 43, 36, 77, 63, 99, 11, 48, 127, 32, 39, 115, 94, 130, 30, 29, 46, 54, 20, 5, 49, 40, 24, 143, 69, 112, 45, 154, 124, 35, 42, 44, 87, 12, 145, 23, 80, 57, 47, 18, 56, 107, 153, 90, 131, 27, 9, 103, 58, 17, 13, 55, 119, 71, 14, 15, 2, 66, 101, 16, 140, 113, 109, 33, 97, 84, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.03", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.55", "20 0.1", "21 0.14", "22 0.37", "23 -0.15", "24 -0.15", "25 0.14", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.87", "30 -0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "49 0.15", "50 0.15", "51 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.14", "7 0.14", "8 -0.17", "9 -0.12" } }, { 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 { 86, 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 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 10 12 13 14 15 16 rings", "6 17 18 19 20 23 24 rings", "6 4 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 4 } } }