PC-Compounds ::= { { id { id cid 56662649 }, 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 }, element { s, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 11, 12, 8, 9, 10, 13, 14, 41, 16, 19, 17, 21, 21, 22, 46, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 20, 19, 43, 44, 45, 23, 25, 24, 47, 26, 28, 27, 48, 27, 49, 50, 51, 52, 53 }, order { 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, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -34516, 10, -4 }, { 61214, 10, -4 }, { 40152, 10, -4 }, { 8737, 10, -4 }, { 4841, 10, -4 }, { -21189, 10, -4 }, { -33198, 10, -4 }, { 42398, 10, -4 }, { 44682, 10, -4 }, { 26063, 10, -4 }, { 57138, 10, -4 }, { 59367, 10, -4 }, { 22654, 10, -4 }, { 2612, 10, -4 }, { -10831, 10, -4 }, { 9948, 10, -4 }, { -19146, 10, -4 }, { -16447, 10, -4 }, { -8259, 10, -4 }, { -25544, 10, -4 }, { -29131, 10, -4 }, { -3074, 10, -3 }, { -22518, 10, -4 }, { -20142, 10, -4 }, { -36589, 10, -4 }, { -2599, 10, -3 }, { -34215, 10, -4 }, { -11352, 10, -4 }, { 36315, 10, -4 }, { 39768, 10, -4 }, { 43609, 10, -4 }, { 38647, 10, -4 }, { 24056, 10, -4 }, { 19452, 10, -4 }, { 58722, 10, -4 }, { 6353, 10, -3 }, { 65838, 10, -4 }, { 62584, 10, -4 }, { 24458, 10, -4 }, { 29022, 10, -4 }, { 3106, 10, -4 }, { 20477, 10, -4 }, { -26902, 10, -4 }, { -12157, 10, -4 }, { -2544, 10, -3 }, { -3936, 10, -3 }, { -17765, 10, -4 }, { -43015, 10, -4 }, { -24214, 10, -4 }, { -38767, 10, -4 }, { -839, 10, -4 }, { -13586, 10, -4 }, { -128, 10, -2 } }, y { { 12465, 10, -4 }, { -22792, 10, -4 }, { -4166, 10, -4 }, { 152, 10, -2 }, { 46045, 10, -4 }, { 7423, 10, -4 }, { -10887, 10, -4 }, { -10234, 10, -4 }, { -13303, 10, -4 }, { -725, 10, -4 }, { -13845, 10, -4 }, { -16853, 10, -4 }, { 119, 10, -2 }, { 26315, 10, -4 }, { 29197, 10, -4 }, { 34979, 10, -4 }, { 20711, 10, -4 }, { 40493, 10, -4 }, { 48521, 10, -4 }, { 2526, 10, -3 }, { 2082, 10, -4 }, { -22123, 10, -4 }, { -20622, 10, -4 }, { -31484, 10, -4 }, { -34487, 10, -4 }, { -43848, 10, -4 }, { -45349, 10, -4 }, { -29873, 10, -4 }, { -19306, 10, -4 }, { -3386, 10, -4 }, { -8596, 10, -4 }, { -22474, 10, -4 }, { 1331, 10, -4 }, { -9035, 10, -4 }, { -18911, 10, -4 }, { -4931, 10, -4 }, { -8046, 10, -4 }, { -24131, 10, -4 }, { 1045, 10, -3 }, { 20119, 10, -4 }, { 8991, 10, -4 }, { 33538, 10, -4 }, { 43103, 10, -4 }, { 57441, 10, -4 }, { 35122, 10, -4 }, { -13611, 10, -4 }, { -11204, 10, -4 }, { -35799, 10, -4 }, { -52399, 10, -4 }, { -54976, 10, -4 }, { -29818, 10, -4 }, { -20505, 10, -4 }, { -37996, 10, -4 } }, z { { -25106, 10, -4 }, { -1708, 10, -4 }, { -614, 10, -3 }, { -2074, 10, -4 }, { 17287, 10, -4 }, { -3536, 10, -4 }, { -12448, 10, -4 }, { 7054, 10, -4 }, { -1672, 10, -3 }, { -7937, 10, -4 }, { 8649, 10, -4 }, { -14564, 10, -4 }, { -126, 10, -4 }, { 3495, 10, -4 }, { 1417, 10, -4 }, { 1144, 10, -3 }, { -6702, 10, -4 }, { 7264, 10, -4 }, { 15041, 10, -4 }, { -1804, 10, -3 }, { -12548, 10, -4 }, { -3725, 10, -4 }, { 7442, 10, -4 }, { 15866, 10, -4 }, { -6468, 10, -4 }, { 13123, 10, -4 }, { 1958, 10, -4 }, { 27807, 10, -4 }, { 8165, 10, -4 }, { 15169, 10, -4 }, { -2656, 10, -3 }, { -1665, 10, -3 }, { -18543, 10, -4 }, { -513, 10, -3 }, { 18224, 10, -4 }, { 8517, 10, -4 }, { -15492, 10, -4 }, { -22082, 10, -4 }, { 10571, 10, -4 }, { -3636, 10, -4 }, { -7773, 10, -4 }, { 13617, 10, -4 }, { 5958, 10, -4 }, { 19835, 10, -4 }, { -22476, 10, -4 }, { -2009, 10, -3 }, { 9913, 10, -4 }, { -15135, 10, -4 }, { 1959, 10, -3 }, { -18, 10, -3 }, { 24755, 10, -4 }, { 33023, 10, -4 }, { 35009, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03609A7900000001" }, { 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 { 823657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55822, 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 { "10462674 369 17319040586353238922", "10653451 467 17545606012607694752", "10838868 158 18337383967832236984", "11227688 84 18127688442893089404", "11374522 58 17829350312577739203", "114674 6 17615124824846842666", "11488393 25 17977666738471663928", "12202916 173 17477707702688684129", "12293681 25 18050541209408463997", "12712778 12 18116408432949834322", "12788726 201 18337107848115397674", "14251740 79 18187927239998114758", "14251757 5 18333734593780959758", "14363568 33 17837785778263827188", "14659021 117 18340196393869055304", "14844126 61 17987786411274888284", "14866123 147 18410014326055919979", "15351339 4 18046608041789213583", "15419008 42 17109286830432186935", "15463212 79 17692814787837464856", "19315092 285 16983214593501980215", "19611394 137 18342161281968068872", "1979834 28 16822217589971575363", "20775530 9 18118978111334456431", "21133410 32 16879652568397233546", "22440779 20 16266354719214692252", "23466295 7 18408611365717927317", "23559900 14 17826222180078352175", "238918 7 17183894208343617312", "3383291 50 18340486652158958793", "3737641 26 18049178948576479780", "395649 100 18337395925680955038", "404807 14 18339932631380457131", "4073 2 18055918689674751614", "49967989 163 18267598923033227870", "70634741 139 18259708900421303326", "9982175 49 17181365907521476202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5493, 10, -1 }, { 1032, 10, -2 }, { 779, 10, -2 }, { 213, 10, -2 }, { 2032, 10, -2 }, { 284, 10, -2 }, { 8, 10, -2 }, { -1312, 10, -2 }, { -444, 10, -2 }, { -678, 10, -2 }, { 485, 10, -2 }, { -92, 10, -2 }, { 4, 10, -2 }, { 278, 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 { 1163353, 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 { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 15, 147, 117, 21, 119, 186, 41, 33, 77, 198, 79, 59, 92, 131, 45, 128, 97, 141, 132, 31, 108, 143, 180, 2, 127, 122, 104, 9, 182, 185, 103, 191, 94, 62, 12, 114, 17, 37, 32, 172, 74, 153, 160, 126, 183, 99, 24, 112, 178, 155, 89, 14, 190, 173, 166, 106, 39, 164, 152, 151, 5, 123, 120, 116, 25, 48, 159, 38, 115, 105, 46, 124, 27, 177, 102, 100, 138, 10, 55, 179, 4, 82, 20, 51, 161, 50, 52, 167, 85, 139, 107, 68, 88, 16, 111, 64, 86, 176, 67, 169, 162, 53, 137, 47, 98, 133, 57, 87, 73, 168, 149, 121, 42, 109, 34, 43, 70, 101, 181, 66, 194, 93, 36, 118, 150, 144, 174, 146, 187, 76, 91, 125, 154, 56, 129, 49, 145, 22, 78, 148, 63, 28, 71, 6, 18, 189, 65, 195, 136, 96, 40, 75, 54, 60, 188, 44, 175, 26, 142, 196, 19, 192, 140, 35, 30, 113, 69, 90, 110, 61, 171, 95, 156, 8, 157, 11, 81, 130, 29, 163, 80, 165, 134, 3, 7, 193, 83, 184, 197, 158, 72, 13, 170, 135, 23, 58 } } } } }, 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 { "38", "1 -0.08", "10 0.27", "11 0.28", "12 0.28", "13 0.37", "14 0.1", "15 0.05", "16 0.16", "17 0.17", "18 -0.15", "19 0.16", "2 -0.56", "20 -0.11", "21 0.46", "22 0.1", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.81", "4 -0.87", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.57", "7 -0.58", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 7 donor", "3 6 7 21 cation", "5 1 6 17 20 21 rings", "6 2 3 8 9 11 12 rings", "6 22 23 24 25 26 27 rings", "6 5 14 15 16 18 19 rings" } } }, count { heavy-atom 28, 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 2 } } }