PC-Compounds ::= { { id { id cid 69955151 }, 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, 60, 61, 62 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 8, 13, 44, 12, 18, 14, 21, 49, 6, 7, 8, 32, 9, 33, 34, 10, 35, 36, 12, 37, 11, 38, 39, 11, 40, 41, 42, 43, 15, 14, 16, 45, 17, 46, 19, 47, 48, 20, 50, 20, 51, 22, 23, 52, 24, 25, 26, 53, 27, 54, 29, 55, 30, 56, 28, 57, 28, 58, 59, 31, 60, 31, 61, 62 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 5, bottom 12, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 16, below 45, parity clockwise, type tetrahedral } }, 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, 60, 61, 62 }, conformers { { x { { 1087, 10, -4 }, { 8603, 10, -4 }, { 27585, 10, -4 }, { -23903, 10, -4 }, { 30449, 10, -4 }, { 2449, 10, -3 }, { 45344, 10, -4 }, { 22742, 10, -4 }, { 3236, 10, -3 }, { 53177, 10, -4 }, { 47174, 10, -4 }, { 28037, 10, -4 }, { -1146, 10, -4 }, { -1522, 10, -3 }, { 32973, 10, -4 }, { -20137, 10, -4 }, { 37751, 10, -4 }, { 32318, 10, -4 }, { -31556, 10, -4 }, { 37452, 10, -4 }, { -24324, 10, -4 }, { -44725, 10, -4 }, { -28935, 10, -4 }, { -32984, 10, -4 }, { -16091, 10, -4 }, { -55276, 10, -4 }, { -39484, 10, -4 }, { -52655, 10, -4 }, { -3341, 10, -3 }, { -16516, 10, -4 }, { -25177, 10, -4 }, { 29581, 10, -4 }, { 14087, 10, -4 }, { 24434, 10, -4 }, { 4656, 10, -3 }, { 4985, 10, -3 }, { 23867, 10, -4 }, { 31213, 10, -4 }, { 28222, 10, -4 }, { 63615, 10, -4 }, { 53242, 10, -4 }, { 48421, 10, -4 }, { 52612, 10, -4 }, { 579, 10, -3 }, { -1515, 10, -3 }, { 33179, 10, -4 }, { -23117, 10, -4 }, { -11926, 10, -4 }, { -29456, 10, -4 }, { 41698, 10, -4 }, { 3186, 10, -3 }, { 41121, 10, -4 }, { -46906, 10, -4 }, { -18715, 10, -4 }, { -39458, 10, -4 }, { -9131, 10, -4 }, { -65531, 10, -4 }, { -37444, 10, -4 }, { -60868, 10, -4 }, { -40152, 10, -4 }, { -10094, 10, -4 }, { -25504, 10, -4 } }, y { { -6009, 10, -4 }, { 4305, 10, -4 }, { -12692, 10, -4 }, { -8267, 10, -4 }, { 14776, 10, -4 }, { 28104, 10, -4 }, { 1387, 10, -3 }, { 3007, 10, -4 }, { 40028, 10, -4 }, { 25817, 10, -4 }, { 39047, 10, -4 }, { -10359, 10, -4 }, { -374, 10, -4 }, { 2405, 10, -4 }, { -19373, 10, -4 }, { 15959, 10, -4 }, { -31568, 10, -4 }, { -24652, 10, -4 }, { 21592, 10, -4 }, { -34336, 10, -4 }, { -20788, 10, -4 }, { 18551, 10, -4 }, { 29839, 10, -4 }, { -30529, 10, -4 }, { -23671, 10, -4 }, { 23757, 10, -4 }, { 35045, 10, -4 }, { 32004, 10, -4 }, { -43155, 10, -4 }, { -36296, 10, -4 }, { -46038, 10, -4 }, { 14511, 10, -4 }, { 29169, 10, -4 }, { 28501, 10, -4 }, { 13408, 10, -4 }, { 4767, 10, -4 }, { 3471, 10, -4 }, { 4053, 10, -3 }, { 49321, 10, -4 }, { 2516, 10, -3 }, { 2549, 10, -3 }, { 40001, 10, -4 }, { 47382, 10, -4 }, { 8128, 10, -4 }, { 2948, 10, -4 }, { -17162, 10, -4 }, { 15246, 10, -4 }, { 2326, 10, -3 }, { -6794, 10, -4 }, { -38903, 10, -4 }, { -2632, 10, -3 }, { -43776, 10, -4 }, { 12148, 10, -4 }, { 32258, 10, -4 }, { -28415, 10, -4 }, { -16534, 10, -4 }, { 21389, 10, -4 }, { 41461, 10, -4 }, { 36057, 10, -4 }, { -50741, 10, -4 }, { -38553, 10, -4 }, { -55869, 10, -4 } }, z { { -21342, 10, -4 }, { -1955, 10, -4 }, { 13402, 10, -4 }, { -10056, 10, -4 }, { 1316, 10, -4 }, { -3414, 10, -4 }, { -227, 10, -3 }, { -4635, 10, -4 }, { 1979, 10, -4 }, { 3122, 10, -4 }, { -153, 10, -3 }, { 94, 10, -4 }, { -10648, 10, -4 }, { -5531, 10, -4 }, { -9199, 10, -4 }, { -10775, 10, -4 }, { -4533, 10, -4 }, { 17566, 10, -4 }, { -2665, 10, -4 }, { 9091, 10, -4 }, { -4192, 10, -4 }, { -611, 10, -3 }, { 8274, 10, -4 }, { -916, 10, -3 }, { 6691, 10, -4 }, { 1385, 10, -4 }, { 15769, 10, -4 }, { 12324, 10, -4 }, { -3245, 10, -4 }, { 12607, 10, -4 }, { 7639, 10, -4 }, { 12279, 10, -4 }, { -136, 10, -4 }, { -14384, 10, -4 }, { -1317, 10, -3 }, { 1836, 10, -4 }, { -15558, 10, -4 }, { 12877, 10, -4 }, { -2097, 10, -4 }, { -152, 10, -4 }, { 14087, 10, -4 }, { -12386, 10, -4 }, { 3056, 10, -4 }, { 703, 10, -3 }, { 5427, 10, -4 }, { -19815, 10, -4 }, { -21325, 10, -4 }, { -10664, 10, -4 }, { -18415, 10, -4 }, { -11498, 10, -4 }, { 28277, 10, -4 }, { 12952, 10, -4 }, { -14616, 10, -4 }, { 11071, 10, -4 }, { -17634, 10, -4 }, { 1096, 10, -3 }, { -1298, 10, -4 }, { 24291, 10, -4 }, { 18161, 10, -4 }, { -7112, 10, -4 }, { 21071, 10, -4 }, { 12243, 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 "042B6E4F00000001" }, { 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 { 802238, 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 { 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 { "1100329 8 18265892462777985850", "11421498 54 18052820531108772890", "11488393 25 18199484310815508598", "12633257 1 18193831552988142086", "12788726 201 18268418200486443583", "12930653 34 18265614458477358716", "14020679 6 18265339404255800406", "140371 6 17899417768613741143", "14068700 686 18124880311622690644", "14466204 15 17690844462689150121", "14790565 3 18266460906558938221", "14955137 171 17831304904215680779", "16112460 7 18338513028164692953", "17974551 9 18058147488951733346", "20028762 73 18127123070820290287", "20286276 3 18411987970359497070", "21796203 349 17682686116781422098", "23558518 356 18189341323694171102", "23559900 14 18342736274276895982", "283562 15 17977102679983961672", "3178227 256 18049174276137468977", "392239 28 17903357353045935066", "469060 322 17977394050655403009", "5309563 4 17762896971786473351", "5912855 24 18410857711150246675", "9896288 288 18196658608248332852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61715, 10, -2 }, { 1155, 10, -2 }, { 744, 10, -2 }, { 135, 10, -2 }, { 25, 10, -2 }, { 265, 10, -2 }, { -12, 10, -2 }, { -885, 10, -2 }, { -183, 10, -2 }, { -229, 10, -2 }, { -215, 10, -2 }, { -39, 10, -2 }, { 37, 10, -2 }, { -186, 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 { 1315351, 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 { 3382, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 168, 21, 83, 167, 8, 109, 123, 38, 162, 44, 97, 176, 165, 29, 64, 135, 151, 100, 125, 79, 130, 122, 102, 3, 80, 199, 178, 142, 112, 129, 174, 42, 185, 133, 149, 98, 113, 136, 95, 166, 188, 140, 106, 22, 132, 158, 66, 75, 194, 10, 131, 182, 117, 68, 204, 124, 114, 196, 57, 84, 32, 17, 46, 88, 33, 62, 90, 179, 205, 70, 192, 85, 175, 138, 171, 141, 145, 28, 186, 118, 82, 108, 148, 181, 190, 153, 160, 177, 77, 25, 61, 65, 78, 187, 60, 169, 116, 56, 139, 99, 105, 191, 45, 144, 143, 154, 206, 164, 189, 55, 34, 6, 128, 43, 94, 110, 200, 72, 30, 156, 63, 96, 127, 111, 163, 172, 81, 71, 157, 20, 184, 27, 107, 152, 203, 147, 11, 146, 202, 19, 14, 47, 193, 87, 16, 23, 198, 5, 93, 150, 40, 173, 201, 183, 26, 121, 59, 18, 13, 52, 159, 126, 54, 155, 12, 86, 195, 39, 134, 170, 67, 91, 103, 50, 2, 49, 51, 53, 35, 180, 119, 115, 73, 101, 36, 15, 76, 137, 74, 31, 69, 41, 197, 24, 4, 48, 7, 9, 120, 104, 161, 89, 58, 92 } } } } }, 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 { "41", "1 -0.57", "12 0.17", "13 0.57", "14 0.43", "15 -0.15", "16 0.14", "17 -0.15", "18 0.16", "19 -0.14", "2 -0.73", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "31 -0.15", "4 -0.87", "44 0.37", "46 0.15", "49 0.4", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "8 0.44" } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 19 22 23 26 27 28 rings", "6 21 24 25 29 30 31 rings", "6 3 12 15 17 18 20 rings", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }