PC-Compounds ::= { { id { id cid 645887 }, 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 }, element { o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 15, 18, 25, 29, 14, 15, 16, 18, 22, 41, 8, 9, 14, 30, 10, 15, 31, 11, 12, 32, 11, 13, 33, 34, 35, 13, 36, 37, 17, 18, 38, 19, 39, 40, 20, 21, 23, 42, 24, 43, 25, 44, 45, 26, 46, 26, 47, 27, 48, 28, 49, 29, 50, 51 }, order { double, double, 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, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 16, above 5, top 17, bottom 18, below 38, parity any, 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 }, conformers { { x { { -8047, 10, -4 }, { -532, 10, -3 }, { 1396, 10, -4 }, { 37009, 10, -4 }, { -7426, 10, -4 }, { 14674, 10, -4 }, { -523, 10, -3 }, { -4312, 10, -4 }, { 8182, 10, -4 }, { 9509, 10, -4 }, { 9809, 10, -4 }, { 19729, 10, -4 }, { 20523, 10, -4 }, { -714, 10, -3 }, { -5774, 10, -4 }, { -9305, 10, -4 }, { -22412, 10, -4 }, { 2603, 10, -4 }, { -34568, 10, -4 }, { -39285, 10, -4 }, { -40804, 10, -4 }, { 2748, 10, -3 }, { -50521, 10, -4 }, { -52038, 10, -4 }, { 39275, 10, -4 }, { -56898, 10, -4 }, { 51889, 10, -4 }, { 58235, 10, -4 }, { 48766, 10, -4 }, { -13828, 10, -4 }, { -12451, 10, -4 }, { 8608, 10, -4 }, { 11135, 10, -4 }, { 19255, 10, -4 }, { 1505, 10, -4 }, { 25838, 10, -4 }, { 27389, 10, -4 }, { -9171, 10, -4 }, { -22524, 10, -4 }, { -23318, 10, -4 }, { 14533, 10, -4 }, { -34597, 10, -4 }, { -37081, 10, -4 }, { 27484, 10, -4 }, { 28262, 10, -4 }, { -54333, 10, -4 }, { -57001, 10, -4 }, { -65651, 10, -4 }, { 56188, 10, -4 }, { 68432, 10, -4 }, { 48803, 10, -4 } }, y { { 4468, 10, -4 }, { 3797, 10, -4 }, { -27124, 10, -4 }, { -12646, 10, -4 }, { 758, 10, -4 }, { -16134, 10, -4 }, { 22751, 10, -4 }, { 2251, 10, -3 }, { 29241, 10, -4 }, { 28886, 10, -4 }, { 39535, 10, -4 }, { 20193, 10, -4 }, { 1998, 10, -3 }, { 8348, 10, -4 }, { 7988, 10, -4 }, { -1362, 10, -3 }, { -17695, 10, -4 }, { -19666, 10, -4 }, { -11742, 10, -4 }, { 591, 10, -4 }, { -18714, 10, -4 }, { -2091, 10, -3 }, { 6091, 10, -4 }, { -13213, 10, -4 }, { -15305, 10, -4 }, { -81, 10, -3 }, { -1239, 10, -3 }, { -7405, 10, -4 }, { -7761, 10, -4 }, { 28707, 10, -4 }, { 28352, 10, -4 }, { 33326, 10, -4 }, { 3265, 10, -3 }, { 4511, 10, -3 }, { 46664, 10, -4 }, { 14555, 10, -4 }, { 14195, 10, -4 }, { -17409, 10, -4 }, { -1507, 10, -3 }, { -28648, 10, -4 }, { -10113, 10, -4 }, { 6011, 10, -4 }, { -28367, 10, -4 }, { -31835, 10, -4 }, { -18432, 10, -4 }, { 15727, 10, -4 }, { -18584, 10, -4 }, { 3469, 10, -4 }, { -136, 10, -2 }, { -3975, 10, -4 }, { -5029, 10, -4 } }, z { { 24245, 10, -4 }, { -22042, 10, -4 }, { 18278, 10, -4 }, { -13045, 10, -4 }, { 1119, 10, -4 }, { 2711, 10, -4 }, { 869, 10, -3 }, { -6821, 10, -4 }, { 12818, 10, -4 }, { -9539, 10, -4 }, { 1531, 10, -4 }, { 9145, 10, -4 }, { -4241, 10, -4 }, { 12681, 10, -4 }, { -10559, 10, -4 }, { 1231, 10, -4 }, { 8059, 10, -4 }, { 8583, 10, -4 }, { 1382, 10, -4 }, { 5599, 10, -4 }, { -8848, 10, -4 }, { 7407, 10, -4 }, { -572, 10, -4 }, { -15019, 10, -4 }, { -75, 10, -4 }, { -10882, 10, -4 }, { 3795, 10, -4 }, { -7831, 10, -4 }, { -178, 10, -2 }, { 1195, 10, -3 }, { -11254, 10, -4 }, { 22921, 10, -4 }, { -19645, 10, -4 }, { 2003, 10, -4 }, { 924, 10, -4 }, { 16013, 10, -4 }, { -1019, 10, -3 }, { -9067, 10, -4 }, { 18714, 10, -4 }, { 7956, 10, -4 }, { -547, 10, -3 }, { 13744, 10, -4 }, { -12158, 10, -4 }, { 6552, 10, -4 }, { 18055, 10, -4 }, { 2682, 10, -4 }, { -23049, 10, -4 }, { -1568, 10, -3 }, { 13632, 10, -4 }, { -8821, 10, -4 }, { -28252, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DAFF00000001" }, { 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 { 816009, 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 { 45875, 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 { "10674148 151 11314308322800942994", "11115154 58 17988636373288491041", "11370993 70 17905034112726546881", "11621639 179 17971738984141141949", "12788726 201 18190740834503135754", "1361 2 18201154442511782390", "13726171 33 15285905902548642399", "13911987 19 18114477698989823846", "14068700 675 18131347496956034368", "14347329 18 16516787192670118223", "14739800 52 12829748727500672215", "14787075 74 18334014956360984966", "14931854 50 18190764054009013588", "15439362 3 18263921219124296397", "16090146 7 17632587041999542891", "17349148 13 17060071392559226741", "17492 54 18186811270477595042", "17492 89 18053659458993034159", "17909252 39 17194869495122180263", "17980427 23 17560815307313419057", "1813 80 18202281390042004894", "18393751 57 17844219987894015370", "19319366 153 17821720603048782170", "20642791 239 18113911484723496810", "20642791 35 18410852179121372474", "20691752 17 17459172131657304067", "20832881 197 18408887334335561269", "21304303 64 17676500414703031933", "23352939 185 18341612585908685818", "23419403 2 17916279719707402600", "23559900 14 18339356486959486929", "24771750 20 17973178492966832765", "4280585 95 18411972559869041938", "469060 322 18339367353632752826", "5081480 168 18337934767180538949", "532947 4 18267019651322450632", "6443956 14 18411697733559688592", "7164475 11 18049155575797562594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56337, 10, -2 }, { 1035, 10, -2 }, { 374, 10, -2 }, { 167, 10, -2 }, { 111, 10, -2 }, { 291, 10, -2 }, { 1, 10, -2 }, { -711, 10, -2 }, { 488, 10, -2 }, { -197, 10, -2 }, { -71, 10, -2 }, { -4, 10, -2 }, { -12, 10, -2 }, { -11, 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 { 1256829, 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 { 3043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 172, 315, 249, 318, 305, 5, 136, 156, 251, 143, 34, 214, 22, 195, 186, 303, 11, 274, 92, 293, 255, 37, 228, 154, 76, 16, 287, 237, 268, 75, 192, 23, 163, 300, 82, 159, 231, 266, 128, 248, 96, 59, 130, 299, 319, 313, 15, 40, 190, 207, 277, 107, 122, 151, 70, 25, 275, 78, 124, 137, 295, 167, 64, 243, 204, 73, 149, 36, 292, 141, 74, 35, 307, 109, 162, 179, 180, 33, 189, 165, 10, 131, 158, 49, 185, 311, 246, 175, 44, 55, 288, 211, 147, 226, 212, 177, 145, 86, 99, 108, 218, 39, 89, 115, 41, 320, 4, 242, 106, 297, 63, 139, 46, 146, 118, 198, 24, 65, 3, 17, 269, 123, 102, 61, 2, 104, 205, 229, 18, 112, 202, 271, 28, 20, 166, 224, 270, 125, 260, 38, 29, 48, 9, 238, 174, 126, 213, 168, 240, 87, 235, 171, 250, 69, 8, 67, 95, 113, 54, 279, 187, 272, 306, 150, 72, 193, 169, 199, 111, 6, 85, 140, 209, 152, 216, 100, 66, 227, 80, 267, 142, 144, 276, 196, 284, 133, 286, 117, 19, 47, 310, 262, 261, 301, 138, 188, 178, 254, 120, 135, 27, 302, 197, 294, 31, 21, 230, 161, 105, 206, 50, 263, 81, 220, 12, 308, 91, 121, 282, 77, 88, 244, 97, 203, 191, 148, 265, 26, 184, 253, 223, 312, 62, 183, 210, 83, 110, 281, 316, 181, 94, 153, 42, 290, 58, 30, 57, 79, 93, 278, 129, 13, 84, 200, 119, 90, 239, 43, 176, 252, 289, 164, 116, 53, 160, 170, 245, 101, 71, 304, 280, 182, 317, 208, 14, 273, 241, 60, 247, 201, 285, 256, 51, 291, 52, 132, 173, 258, 232, 283, 309, 219, 32, 264, 217, 236, 222, 257, 233, 7, 314, 127, 215, 68, 56, 259, 98, 225, 103, 155, 298, 194, 221, 45, 157, 134, 234, 296, 114 } } } } }, 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 { "39", "1 -0.57", "10 0.14", "12 -0.29", "13 -0.29", "14 0.57", "15 0.57", "16 0.36", "17 0.14", "18 0.57", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "36 0.15", "37 0.15", "4 -0.28", "41 0.37", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "6 -0.73", "7 0.06", "8 0.06", "9 0.14" } }, { 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 { 74, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 4 25 27 28 29 rings", "5 5 7 8 14 15 rings", "6 19 20 21 23 24 26 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }