PC-Compounds ::= { { id { id cid 57022961 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 46, 25, 54, 7, 8, 9, 5, 6, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 13, 37, 38, 12, 14, 39, 15, 40, 16, 17, 41, 42, 43, 18, 19, 20, 44, 21, 45, 23, 47, 24, 48, 22, 49, 22, 50, 51, 25, 52, 25, 53 }, order { single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 14, below 39, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 15, below 40, 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 }, conformers { { x { { -54186, 10, -4 }, { -94, 10, -2 }, { -10884, 10, -4 }, { 16663, 10, -4 }, { 10753, 10, -4 }, { 5414, 10, -4 }, { -326, 10, -4 }, { -5493, 10, -4 }, { -21644, 10, -4 }, { 27001, 10, -4 }, { -35394, 10, -4 }, { -41645, 10, -4 }, { 40217, 10, -4 }, { -4506, 10, -3 }, { -3305, 10, -3 }, { 42852, 10, -4 }, { 49838, 10, -4 }, { -29183, 10, -4 }, { -28973, 10, -4 }, { 5511, 10, -3 }, { 62094, 10, -4 }, { 6473, 10, -3 }, { -2124, 10, -3 }, { -2103, 10, -3 }, { -17165, 10, -4 }, { 21456, 10, -4 }, { 6724, 10, -4 }, { 1846, 10, -3 }, { 9476, 10, -4 }, { 1041, 10, -4 }, { -4509, 10, -4 }, { 3951, 10, -4 }, { -1379, 10, -4 }, { -13386, 10, -4 }, { -19023, 10, -4 }, { -22866, 10, -4 }, { 23404, 10, -4 }, { 28636, 10, -4 }, { -34243, 10, -4 }, { -43744, 10, -4 }, { -47197, 10, -4 }, { -54553, 10, -4 }, { -4077, 10, -3 }, { 35492, 10, -4 }, { 47898, 10, -4 }, { -5747, 10, -3 }, { -32265, 10, -4 }, { -3196, 10, -3 }, { 5717, 10, -3 }, { 69584, 10, -4 }, { 74275, 10, -4 }, { -18247, 10, -4 }, { -17927, 10, -4 }, { -7497, 10, -4 } }, y { { 3449, 10, -4 }, { -39729, 10, -4 }, { 13514, 10, -4 }, { 7405, 10, -4 }, { 2813, 10, -4 }, { 9438, 10, -4 }, { 12253, 10, -4 }, { 18653, 10, -4 }, { 22151, 10, -4 }, { -2575, 10, -4 }, { 19038, 10, -4 }, { 5698, 10, -4 }, { -986, 10, -4 }, { 30798, 10, -4 }, { -6452, 10, -4 }, { -82, 10, -2 }, { 7701, 10, -4 }, { -14774, 10, -4 }, { -9316, 10, -4 }, { -6727, 10, -4 }, { 9174, 10, -4 }, { 1959, 10, -4 }, { -25959, 10, -4 }, { -20501, 10, -4 }, { -28822, 10, -4 }, { 17179, 10, -4 }, { -7353, 10, -4 }, { 2516, 10, -4 }, { 13781, 10, -4 }, { -244, 10, -4 }, { 8129, 10, -4 }, { 2207, 10, -3 }, { 28752, 10, -4 }, { 19345, 10, -4 }, { 32717, 10, -4 }, { 20952, 10, -4 }, { -129, 10, -2 }, { -1108, 10, -4 }, { 18523, 10, -4 }, { 6513, 10, -4 }, { 32193, 10, -4 }, { 29167, 10, -4 }, { 40111, 10, -4 }, { -15075, 10, -4 }, { 13395, 10, -4 }, { -53, 10, -2 }, { -12656, 10, -4 }, { -3028, 10, -4 }, { -12359, 10, -4 }, { 15942, 10, -4 }, { 3105, 10, -4 }, { -32396, 10, -4 }, { -22626, 10, -4 }, { -40156, 10, -4 } }, z { { 1175, 10, -4 }, { 492, 10, -3 }, { -189, 10, -3 }, { 6065, 10, -4 }, { -7307, 10, -4 }, { 16271, 10, -4 }, { -12026, 10, -4 }, { 10772, 10, -4 }, { -6752, 10, -4 }, { 11211, 10, -4 }, { -429, 10, -4 }, { -5321, 10, -4 }, { 4204, 10, -4 }, { -2583, 10, -4 }, { -2584, 10, -4 }, { -744, 10, -3 }, { 9354, 10, -4 }, { -1309, 10, -3 }, { 10444, 10, -4 }, { -13934, 10, -4 }, { 2861, 10, -4 }, { -8783, 10, -4 }, { -10568, 10, -4 }, { 12967, 10, -4 }, { 2462, 10, -4 }, { 4519, 10, -4 }, { -6384, 10, -4 }, { -15076, 10, -4 }, { 25486, 10, -4 }, { 19004, 10, -4 }, { -21291, 10, -4 }, { -14454, 10, -4 }, { 9471, 10, -4 }, { 18337, 10, -4 }, { -5285, 10, -4 }, { -1761, 10, -3 }, { 10223, 10, -4 }, { 21972, 10, -4 }, { 10475, 10, -4 }, { -16058, 10, -4 }, { -13233, 10, -4 }, { 2619, 10, -4 }, { 1268, 10, -4 }, { -1152, 10, -3 }, { 18405, 10, -4 }, { -1523, 10, -4 }, { -23292, 10, -4 }, { 18784, 10, -4 }, { -22989, 10, -4 }, { 6868, 10, -4 }, { -13837, 10, -4 }, { -18794, 10, -4 }, { 23162, 10, -4 }, { 1445, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036619F100000001" }, { 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 { 567993, 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 { 40596, 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 { "107951 10 18338800018201613655", "11014199 57 17832707155288093994", "11045977 3 18130784573179066160", "11370993 144 17703523137696010162", "11552529 35 16629675313882351478", "12011746 2 18272645745111134781", "12166972 35 13254495588111049921", "12236239 1 17313383396441675096", "12616971 3 16443060595916104760", "12788726 201 18058446508864937776", "12821665 9 18118691148186302196", "13402501 40 18131071545407882846", "13785724 45 17615982440271368091", "13914758 101 14548747166527543017", "13941206 138 18261395494511971202", "14251740 79 18201443540717235610", "14251757 5 18410015472226606114", "14617045 38 18410858745825921507", "14659021 117 18125703832615008150", "14790565 3 18194962937790001473", "14840074 17 17313109622525618228", "15484559 13 14283522786955166502", "15849732 13 18040998440970241573", "17349148 13 13038903361026849648", "17844677 252 18130792261365925680", "19958102 18 18335415717285105022", "20511986 3 17385711500911267608", "20681677 155 18335981995468856784", "23559900 14 18270955855922020168", "23728640 28 18408602595816994379", "249057 3 18335422361357263036", "3383291 50 18336546127076835715", "3411729 13 17905328425883127969", "34797466 226 18341901805318631588", "4015057 19 17703494588822066729", "4073 2 18410575111482668850", "460360 51 13469590780242349196", "469060 322 12324537492285826833", "5265222 85 18410862083147457308", "5283173 99 18341611503883239384", "5364581 5 18125424561526564536", "574716 61 17168716361277002484", "602551 16 18409725184251057282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49777, 10, -2 }, { 1296, 10, -2 }, { 321, 10, -2 }, { 137, 10, -2 }, { 1873, 10, -2 }, { 187, 10, -2 }, { -8, 10, -2 }, { -307, 10, -2 }, { 252, 10, -2 }, { -489, 10, -2 }, { -8, 10, -2 }, { 44, 10, -2 }, { 17, 10, -2 }, { 83, 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 { 1044067, 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 { 2805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 202, 266, 79, 316, 176, 322, 131, 127, 96, 214, 90, 325, 217, 78, 258, 229, 16, 284, 282, 100, 6, 288, 120, 196, 275, 289, 7, 104, 69, 320, 209, 281, 140, 264, 19, 139, 82, 228, 298, 29, 53, 94, 301, 83, 285, 291, 323, 234, 134, 297, 39, 292, 161, 124, 54, 250, 192, 195, 64, 42, 45, 219, 26, 182, 305, 118, 198, 31, 240, 50, 80, 60, 173, 233, 306, 130, 38, 237, 328, 119, 136, 128, 249, 223, 93, 154, 146, 210, 10, 86, 95, 254, 253, 326, 23, 175, 160, 255, 272, 312, 274, 248, 28, 164, 56, 317, 216, 85, 89, 261, 283, 311, 222, 304, 227, 221, 30, 220, 230, 238, 2, 151, 163, 99, 153, 115, 149, 193, 147, 73, 300, 218, 296, 47, 259, 148, 122, 123, 295, 141, 194, 17, 88, 299, 244, 48, 129, 280, 181, 224, 247, 241, 68, 172, 74, 277, 204, 166, 40, 32, 183, 162, 319, 167, 211, 158, 200, 205, 231, 235, 290, 318, 111, 92, 179, 279, 97, 174, 294, 87, 116, 44, 3, 201, 150, 256, 207, 52, 5, 103, 137, 267, 268, 184, 98, 15, 65, 313, 271, 62, 165, 35, 51, 142, 309, 293, 245, 242, 125, 180, 252, 108, 57, 314, 58, 260, 49, 197, 81, 13, 84, 303, 25, 186, 159, 187, 132, 37, 213, 144, 155, 269, 310, 41, 34, 265, 105, 177, 315, 273, 8, 91, 239, 199, 101, 75, 263, 114, 27, 113, 307, 208, 36, 112, 9, 170, 145, 206, 324, 18, 63, 102, 121, 157, 109, 77, 302, 46, 20, 226, 21, 190, 225, 171, 126, 4, 33, 286, 22, 117, 156, 251, 236, 110, 152, 308, 189, 327, 138, 61, 178, 270, 14, 12, 11, 72, 169, 66, 191, 185, 133, 212, 70, 203, 135, 59, 278, 287, 71, 232, 262, 215, 76, 107, 106, 67, 24, 243, 276, 168, 43, 188, 246, 257, 55, 143, 321 } } } } }, 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 { "31", "1 -0.68", "10 0.14", "12 0.42", "13 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "3 -0.81", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "7 0.27", "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 { 72, 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 cation", "6 13 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 } } }