PC-Compounds ::= { { id { id cid 123631 }, 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 }, element { cl, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 29, 31, 14, 15, 16, 17, 20, 26, 10, 11, 12, 23, 24, 48, 21, 25, 23, 25, 13, 32, 33, 14, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 44, 45, 19, 20, 19, 21, 23, 46, 22, 22, 47, 27, 28, 49, 52, 53, 54, 29, 50, 30, 51, 31, 31, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -57668, 10, -4 }, { -65134, 10, -4 }, { -15666, 10, -4 }, { 34187, 10, -4 }, { 51811, 10, -4 }, { 8065, 10, -4 }, { -11577, 10, -4 }, { 15715, 10, -4 }, { -6872, 10, -4 }, { 18687, 10, -4 }, { -5076, 10, -4 }, { 8208, 10, -4 }, { 32337, 10, -4 }, { -16, 10, -1 }, { -3035, 10, -4 }, { 34679, 10, -4 }, { 29636, 10, -4 }, { 11345, 10, -4 }, { 16085, 10, -4 }, { 38472, 10, -4 }, { 20139, 10, -4 }, { 3368, 10, -3 }, { -2104, 10, -4 }, { -25153, 10, -4 }, { 2453, 10, -4 }, { 59801, 10, -4 }, { -33725, 10, -4 }, { -30195, 10, -4 }, { -47214, 10, -4 }, { -43685, 10, -4 }, { -52195, 10, -4 }, { 17519, 10, -4 }, { 18213, 10, -4 }, { -5439, 10, -4 }, { -6968, 10, -4 }, { 694, 10, -3 }, { 17484, 10, -4 }, { 33994, 10, -4 }, { 39888, 10, -4 }, { -14962, 10, -4 }, { -2584, 10, -3 }, { -3331, 10, -4 }, { -1589, 10, -4 }, { 27478, 10, -4 }, { 44689, 10, -4 }, { 9409, 10, -4 }, { 40722, 10, -4 }, { -8517, 10, -4 }, { -1048, 10, -4 }, { -29838, 10, -4 }, { -2375, 10, -3 }, { 70155, 10, -4 }, { 56482, 10, -4 }, { 59378, 10, -4 }, { -4756, 10, -3 } }, y { { 3787, 10, -4 }, { -4026, 10, -4 }, { 39138, 10, -4 }, { 9841, 10, -4 }, { -9472, 10, -4 }, { 31706, 10, -4 }, { -12093, 10, -4 }, { -39953, 10, -4 }, { -33559, 10, -4 }, { 34141, 10, -4 }, { 31433, 10, -4 }, { 4194, 10, -3 }, { 33454, 10, -4 }, { 28996, 10, -4 }, { 39266, 10, -4 }, { 19878, 10, -4 }, { -2513, 10, -4 }, { -17975, 10, -4 }, { -533, 10, -3 }, { -121, 10, -2 }, { -27828, 10, -4 }, { -24651, 10, -4 }, { -21519, 10, -4 }, { -10034, 10, -4 }, { -42162, 10, -4 }, { -12502, 10, -4 }, { -4761, 10, -4 }, { -13245, 10, -4 }, { -2715, 10, -4 }, { -11204, 10, -4 }, { -5937, 10, -4 }, { 43954, 10, -4 }, { 26671, 10, -4 }, { 23423, 10, -4 }, { 40955, 10, -4 }, { 51941, 10, -4 }, { 41848, 10, -4 }, { 41553, 10, -4 }, { 34868, 10, -4 }, { 19152, 10, -4 }, { 29357, 10, -4 }, { 47218, 10, -4 }, { 2976, 10, -3 }, { 17953, 10, -4 }, { 19703, 10, -4 }, { 2392, 10, -4 }, { -32099, 10, -4 }, { -7299, 10, -4 }, { -51946, 10, -4 }, { -2245, 10, -4 }, { -17226, 10, -4 }, { -9804, 10, -4 }, { -6707, 10, -4 }, { -23207, 10, -4 }, { -1368, 10, -3 } }, z { { 21969, 10, -4 }, { -5639, 10, -4 }, { -12756, 10, -4 }, { 7617, 10, -4 }, { -1795, 10, -4 }, { 1093, 10, -4 }, { 6057, 10, -4 }, { -7797, 10, -4 }, { -235, 10, -3 }, { 1083, 10, -3 }, { 7665, 10, -4 }, { -9454, 10, -4 }, { 4057, 10, -4 }, { -2708, 10, -4 }, { -1942, 10, -3 }, { -2429, 10, -4 }, { 38, 10, -2 }, { 753, 10, -4 }, { 4663, 10, -4 }, { -89, 10, -3 }, { -4028, 10, -4 }, { -476, 10, -3 }, { 1338, 10, -4 }, { 3137, 10, -4 }, { -6749, 10, -4 }, { 9623, 10, -4 }, { 12841, 10, -4 }, { -9503, 10, -4 }, { 9935, 10, -4 }, { -12408, 10, -4 }, { -2691, 10, -4 }, { 15612, 10, -4 }, { 18849, 10, -4 }, { 15138, 10, -4 }, { 12787, 10, -4 }, { -5109, 10, -4 }, { -15236, 10, -4 }, { -3105, 10, -4 }, { 11906, 10, -4 }, { -7428, 10, -4 }, { 2074, 10, -4 }, { -26939, 10, -4 }, { -247, 10, -2 }, { -10476, 10, -4 }, { -6891, 10, -4 }, { 8359, 10, -4 }, { -844, 10, -3 }, { 1448, 10, -3 }, { -9804, 10, -4 }, { 2269, 10, -3 }, { -17296, 10, -4 }, { 7371, 10, -4 }, { 18295, 10, -4 }, { 11867, 10, -4 }, { -22246, 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 "0001E2EF00000001" }, { 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 { 1076811, 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 { 55999, 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 { "10074138 170 16243749605734916810", "10439779 11 17838322335664593000", "10670039 82 18192451696772769358", "10688039 33 18187650154672918988", "11513181 2 17988656227893438245", "13122387 1 16753810863652328332", "13140716 1 18265051504393201938", "13402501 40 18335695035808385589", "1361 2 18267295620525802975", "13690498 29 17694243074537241503", "14114211 80 18051152550457819900", "14117953 113 18413384324034786838", "14289585 56 18341325591851910943", "14725015 67 18262503815290997688", "14784336 7 17700687639564382401", "15003188 8 18051397758968228896", "15439362 3 18194396921399151401", "15483637 11 18121781617083273973", "19930381 70 18411131459443738743", "20739085 24 18336560390225050865", "20764821 26 18338221700644217236", "21344244 246 18123456440244663151", "21641784 216 18116736040159514220", "21860390 5 18272097135979824806", "22113638 7 18266455597520145244", "24771293 8 18131626799396952058", "25265897 201 17554080957211701982", "3380486 145 18050025297810658048", "4573279 73 17694776725178577463", "469060 322 18265346026952595761", "474 4 18342457079848970803", "550186 83 17678998608116905104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59503, 10, -2 }, { 1099, 10, -2 }, { 639, 10, -2 }, { 135, 10, -2 }, { 834, 10, -2 }, { 41, 10, -1 }, { -8, 10, -2 }, { -352, 10, -2 }, { -309, 10, -2 }, { -4, 10, 0 }, { 239, 10, -2 }, { 138, 10, -2 }, { 76, 10, -2 }, { 16, 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 { 1270692, 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 { 3317, 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, 105, 171, 318, 150, 307, 104, 277, 2, 273, 180, 346, 192, 231, 232, 69, 84, 321, 311, 149, 256, 215, 214, 234, 41, 148, 260, 227, 92, 281, 217, 78, 109, 142, 337, 323, 54, 289, 255, 66, 288, 95, 128, 157, 100, 292, 333, 206, 126, 349, 336, 135, 59, 130, 240, 245, 140, 208, 151, 127, 244, 76, 155, 295, 230, 351, 110, 117, 38, 146, 264, 187, 326, 185, 114, 101, 269, 46, 194, 3, 331, 99, 62, 359, 352, 267, 222, 147, 210, 302, 238, 348, 116, 254, 23, 272, 261, 58, 113, 103, 6, 290, 360, 51, 257, 203, 253, 115, 134, 167, 233, 26, 280, 251, 4, 344, 39, 350, 285, 36, 106, 132, 24, 270, 27, 160, 310, 183, 97, 236, 263, 98, 325, 80, 35, 356, 102, 44, 275, 345, 91, 322, 341, 191, 327, 329, 286, 241, 235, 205, 283, 31, 93, 63, 220, 271, 81, 71, 166, 55, 154, 258, 334, 64, 120, 119, 219, 169, 94, 14, 161, 312, 111, 57, 25, 121, 259, 60, 268, 278, 338, 175, 229, 195, 320, 182, 319, 300, 250, 162, 279, 21, 75, 123, 347, 156, 248, 164, 262, 328, 309, 199, 237, 131, 284, 33, 218, 343, 7, 306, 213, 12, 304, 70, 83, 168, 179, 242, 145, 354, 9, 301, 68, 118, 107, 303, 335, 141, 61, 209, 358, 165, 18, 19, 207, 314, 22, 122, 85, 324, 298, 88, 212, 124, 296, 5, 56, 153, 282, 74, 200, 294, 170, 20, 226, 45, 204, 287, 177, 315, 136, 15, 357, 228, 163, 308, 339, 89, 305, 139, 10, 266, 189, 53, 249, 342, 133, 317, 193, 188, 172, 211, 77, 291, 52, 29, 197, 48, 252, 186, 11, 299, 276, 137, 152, 176, 243, 178, 82, 13, 297, 143, 17, 225, 125, 138, 201, 216, 73, 40, 108, 34, 129, 202, 30, 190, 79, 67, 221, 181, 158, 198, 340, 353, 144, 72, 159, 112, 246, 90, 173, 223, 239, 293, 47, 65, 355, 274, 196, 32, 330, 28, 265, 86, 332, 313, 87, 43, 316, 184, 96, 49, 8, 42, 247, 174, 224, 16, 37, 50 } } } } }, 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 { "36", "1 -0.18", "10 0.27", "11 0.27", "12 0.27", "14 0.28", "15 0.28", "16 0.28", "17 0.08", "19 -0.15", "2 -0.19", "20 0.08", "21 0.31", "22 -0.15", "23 0.41", "24 0.1", "25 0.47", "26 0.28", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.56", "30 -0.15", "31 0.19", "4 -0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "55 0.15", "6 -0.81", "7 -0.6", "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 { 92, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 7 9 23 cation", "3 8 9 25 cation", "6 17 18 19 20 21 22 rings", "6 24 27 28 29 30 31 rings", "6 3 6 11 12 14 15 rings", "6 8 9 18 21 23 25 rings" } } }, count { heavy-atom 31, 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 3 } } }