PC-Compounds ::= { { id { id cid 68143020 }, 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 }, element { o, o, o, 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, 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 }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 21, 25, 28, 26, 29, 10, 10, 11, 12, 15, 13, 14, 17, 17, 23, 20, 23, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 18, 40, 41, 19, 21, 42, 43, 20, 22, 24, 44, 45, 25, 46, 27, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, double, 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, single, single, double, double, single, single, single, single, single, single, 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, 53, 54, 55, 56 }, conformers { { x { { -80223, 10, -4 }, { 36856, 10, -4 }, { 62588, 10, -4 }, { -90797, 10, -4 }, { -102624, 10, -4 }, { -19868, 10, -4 }, { 7485, 10, -4 }, { 22627, 10, -4 }, { 46113, 10, -4 }, { -92343, 10, -4 }, { -14754, 10, -4 }, { -9329, 10, -4 }, { -2826, 10, -4 }, { 2772, 10, -4 }, { -31585, 10, -4 }, { -44084, 10, -4 }, { 20656, 10, -4 }, { -5647, 10, -3 }, { 30837, 10, -4 }, { 43791, 10, -4 }, { -68926, 10, -4 }, { 28528, 10, -4 }, { 35407, 10, -4 }, { 54243, 10, -4 }, { 39157, 10, -4 }, { 52028, 10, -4 }, { 38062, 10, -4 }, { 23354, 10, -4 }, { 69327, 10, -4 }, { -22424, 10, -4 }, { -11703, 10, -4 }, { -619, 10, -3 }, { -13068, 10, -4 }, { 126, 10, -3 }, { -6076, 10, -4 }, { 134, 10, -4 }, { 10686, 10, -4 }, { -30169, 10, -4 }, { -33317, 10, -4 }, { -42984, 10, -4 }, { -45576, 10, -4 }, { -58074, 10, -4 }, { -55004, 10, -4 }, { -70431, 10, -4 }, { -674, 10, -2 }, { 18337, 10, -4 }, { 64389, 10, -4 }, { 40063, 10, -4 }, { 29492, 10, -4 }, { 46748, 10, -4 }, { 19417, 10, -4 }, { 16965, 10, -4 }, { 23387, 10, -4 }, { 7743, 10, -3 }, { 62478, 10, -4 }, { 7363, 10, -3 } }, y { { -8834, 10, -4 }, { -31993, 10, -4 }, { -22017, 10, -4 }, { 9104, 10, -4 }, { -9435, 10, -4 }, { 2262, 10, -4 }, { 9039, 10, -4 }, { 26771, 10, -4 }, { 22526, 10, -4 }, { -2631, 10, -4 }, { 3505, 10, -4 }, { -2917, 10, -4 }, { 1308, 10, -3 }, { 6451, 10, -4 }, { -6482, 10, -4 }, { 1229, 10, -4 }, { 13454, 10, -4 }, { -7707, 10, -4 }, { 4105, 10, -4 }, { 9282, 10, -4 }, { -235, 10, -4 }, { -9761, 10, -4 }, { 30549, 10, -4 }, { 233, 10, -4 }, { -18576, 10, -4 }, { -13571, 10, -4 }, { 45223, 10, -4 }, { -36269, 10, -4 }, { -26386, 10, -4 }, { 7424, 10, -4 }, { -6303, 10, -4 }, { -12946, 10, -4 }, { -3782, 10, -4 }, { 13008, 10, -4 }, { 2333, 10, -3 }, { 15967, 10, -4 }, { 1841, 10, -4 }, { -15438, 10, -4 }, { -10032, 10, -4 }, { 5215, 10, -4 }, { 9813, 10, -4 }, { -11577, 10, -4 }, { -16514, 10, -4 }, { 8442, 10, -4 }, { 3161, 10, -4 }, { -13236, 10, -4 }, { 3972, 10, -4 }, { 48661, 10, -4 }, { 50785, 10, -4 }, { 47495, 10, -4 }, { -33369, 10, -4 }, { -32901, 10, -4 }, { -47215, 10, -4 }, { -33098, 10, -4 }, { -3186, 10, -3 }, { -17855, 10, -4 } }, z { { -402, 10, -4 }, { -2816, 10, -4 }, { -6058, 10, -4 }, { -793, 10, -3 }, { -4239, 10, -4 }, { 7024, 10, -4 }, { 2352, 10, -4 }, { 768, 10, -4 }, { -2561, 10, -4 }, { -4526, 10, -4 }, { -6679, 10, -4 }, { 15836, 10, -4 }, { -7255, 10, -4 }, { 16016, 10, -4 }, { 7355, 10, -4 }, { 3147, 10, -4 }, { 666, 10, -4 }, { 3509, 10, -4 }, { -986, 10, -4 }, { -2612, 10, -4 }, { -1072, 10, -4 }, { -1056, 10, -4 }, { -874, 10, -4 }, { -4293, 10, -4 }, { -2755, 10, -4 }, { -4374, 10, -4 }, { -821, 10, -4 }, { -1089, 10, -4 }, { 5727, 10, -4 }, { -1344, 10, -3 }, { -10579, 10, -4 }, { 12636, 10, -4 }, { 26111, 10, -4 }, { -17435, 10, -4 }, { -5063, 10, -4 }, { 20806, 10, -4 }, { 22052, 10, -4 }, { 1168, 10, -4 }, { 17603, 10, -4 }, { -6998, 10, -4 }, { 9821, 10, -4 }, { 1365, 10, -3 }, { -2868, 10, -4 }, { 5477, 10, -4 }, { -11396, 10, -4 }, { 171, 10, -4 }, { -5584, 10, -4 }, { -11013, 10, -4 }, { 3104, 10, -4 }, { 5436, 10, -4 }, { 8714, 10, -4 }, { -9326, 10, -4 }, { -1377, 10, -4 }, { 2752, 10, -4 }, { 12281, 10, -4 }, { 11069, 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 "040FC7AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 106734, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50997, 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 { "10411042 1 18266743477248045134", "10835480 77 18336832012831614729", "11135609 127 18269832193324237225", "11607047 191 17414975127908610088", "11607047 74 17131549561756432336", "12107183 9 18054241929250783465", "12144600 37 18335704996924637819", "12741549 16 17749102293405537716", "12838863 1 18262796238947519810", "13533116 47 18343867735812932905", "14117953 113 18341900654130486790", "14400156 350 18116995692914886908", "14400156 413 18340197596455629921", "15183329 4 18408887309378147667", "15483637 11 18050572034168116938", "15510794 2 18113622322578584307", "16120349 18 18411416237714335413", "19427546 62 18121502616350396312", "20028762 73 18202286871217606702", "20157964 124 18411421747640788089", "20771845 140 16630523999604794118", "21133410 58 18408884040228618482", "21344244 78 17988637472478515304", "221357 26 18333732398952425172", "22956985 138 16197366909421192301", "23559900 14 18336549407898580256", "249057 25 17988657280778176017", "255183 451 17985558745263170030", "335352 9 18410018728281399534", "3633792 109 18410576167865282513", "4073 2 18189056567979930339", "4098825 35 18410854331612358501", "46194498 28 17894635876786297924", "5309563 4 18266745688924061422", "59682541 35 12103555399642529223", "59682541 52 18408045121519457965", "6025842 7 18340210786277986116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54255, 10, -2 }, { 2373, 10, -2 }, { 381, 10, -2 }, { 93, 10, -2 }, { 7816, 10, -2 }, { 147, 10, -2 }, { -28, 10, -2 }, { -926, 10, -2 }, { 546, 10, -2 }, { -1001, 10, -2 }, { 28, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { 19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1134241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3074, 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, 123, 120, 141, 56, 46, 38, 104, 130, 73, 93, 18, 103, 75, 95, 144, 80, 139, 105, 3, 125, 67, 37, 49, 119, 117, 63, 48, 106, 91, 133, 142, 54, 129, 101, 84, 2, 87, 94, 50, 96, 109, 33, 128, 108, 136, 114, 30, 88, 113, 137, 78, 118, 143, 110, 126, 127, 24, 131, 124, 36, 122, 100, 140, 102, 90, 135, 68, 138, 77, 65, 17, 82, 66, 28, 89, 59, 31, 145, 32, 45, 53, 111, 42, 81, 64, 60, 47, 98, 10, 22, 25, 41, 23, 13, 85, 121, 107, 39, 132, 35, 74, 116, 61, 70, 134, 92, 83, 9, 69, 99, 21, 71, 86, 97, 6, 58, 79, 5, 55, 62, 43, 57, 115, 29, 8, 14, 44, 26, 27, 76, 7, 40, 19, 52, 15, 11, 12, 112, 34, 72, 4, 51, 20, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.27", "10 1.03", "11 0.27", "12 0.27", "13 0.37", "14 0.37", "15 0.27", "17 0.41", "2 -0.36", "20 0.31", "21 0.28", "22 -0.15", "23 0.48", "24 -0.15", "25 0.08", "26 0.08", "27 0.14", "28 0.28", "29 0.28", "3 -0.36", "4 -0.52", "46 0.15", "47 0.15", "5 -0.52", "6 -0.81", "7 -0.84", "8 -0.62", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 7 8 17 cation", "3 8 9 23 cation", "6 19 20 22 24 25 26 rings", "6 6 7 11 12 13 14 rings", "6 8 9 17 19 20 23 rings" } } }, count { heavy-atom 29, 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 1 } } }