PC-Compounds ::= { { id { id cid 20899353 }, 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 }, element { cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 5, 25, 26, 17, 23, 13, 8, 9, 12, 10, 11, 13, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 17, 16, 18, 19, 41, 20, 22, 21, 42, 43, 44, 20, 45, 46, 24, 47, 48, 49, 50, 24, 25, 51, 52, 53, 27, 54, 55, 28, 29, 30, 56, 31, 57, 32, 58, 32, 59 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 5, top 25, bottom 26, below -1, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 74921, 10, -4 }, { 2886, 10, -3 }, { -2121, 10, -4 }, { -31306, 10, -4 }, { 18759, 10, -4 }, { -31708, 10, -4 }, { -27054, 10, -4 }, { -40611, 10, -4 }, { -18115, 10, -4 }, { -40701, 10, -4 }, { -1867, 10, -3 }, { -33891, 10, -4 }, { -23247, 10, -4 }, { -37008, 10, -4 }, { -33029, 10, -4 }, { -39135, 10, -4 }, { -9153, 10, -4 }, { -37997, 10, -4 }, { -35155, 10, -4 }, { -38208, 10, -4 }, { -1306, 10, -4 }, { -424, 10, -2 }, { 10534, 10, -4 }, { 1155, 10, -3 }, { 20158, 10, -4 }, { 38829, 10, -4 }, { 47863, 10, -4 }, { 60648, 10, -4 }, { 43347, 10, -4 }, { 69033, 10, -4 }, { 51735, 10, -4 }, { 64578, 10, -4 }, { -50867, 10, -4 }, { -37161, 10, -4 }, { -12542, 10, -4 }, { -12776, 10, -4 }, { -46449, 10, -4 }, { -45433, 10, -4 }, { -23317, 10, -4 }, { -865, 10, -3 }, { -30597, 10, -4 }, { -46423, 10, -4 }, { -2875, 10, -3 }, { -39756, 10, -4 }, { -3442, 10, -3 }, { -3984, 10, -3 }, { -4348, 10, -4 }, { -52446, 10, -4 }, { -4218, 10, -3 }, { -35105, 10, -4 }, { 20436, 10, -4 }, { 15101, 10, -4 }, { 27751, 10, -4 }, { 4477, 10, -3 }, { 32164, 10, -4 }, { 64219, 10, -4 }, { 33359, 10, -4 }, { 79014, 10, -4 }, { 48127, 10, -4 } }, y { { -35467, 10, -4 }, { 13837, 10, -4 }, { 28813, 10, -4 }, { 45565, 10, -4 }, { 4232, 10, -4 }, { -4145, 10, -4 }, { 22966, 10, -4 }, { 6203, 10, -4 }, { 212, 10, -4 }, { 18551, 10, -4 }, { 12629, 10, -4 }, { -17385, 10, -4 }, { 36243, 10, -4 }, { -27656, 10, -4 }, { -2104, 10, -3 }, { -40798, 10, -4 }, { 38734, 10, -4 }, { -24202, 10, -4 }, { -34181, 10, -4 }, { -44058, 10, -4 }, { 49693, 10, -4 }, { -51568, 10, -4 }, { 33522, 10, -4 }, { 46321, 10, -4 }, { 24384, 10, -4 }, { 5107, 10, -4 }, { -5044, 10, -4 }, { -1328, 10, -4 }, { -18058, 10, -4 }, { -10758, 10, -4 }, { -27488, 10, -4 }, { -23837, 10, -4 }, { 2417, 10, -4 }, { 8972, 10, -4 }, { 2354, 10, -4 }, { -7734, 10, -4 }, { 26567, 10, -4 }, { 16279, 10, -4 }, { 10122, 10, -4 }, { 16338, 10, -4 }, { -13525, 10, -4 }, { -29307, 10, -4 }, { -27, 10, -1 }, { -1354, 10, -3 }, { -36723, 10, -4 }, { -54244, 10, -4 }, { 5898, 10, -3 }, { -50105, 10, -4 }, { -61479, 10, -4 }, { -51782, 10, -4 }, { 52471, 10, -4 }, { 17836, 10, -4 }, { 30119, 10, -4 }, { 12459, 10, -4 }, { 258, 10, -4 }, { 8835, 10, -4 }, { -21009, 10, -4 }, { -777, 10, -3 }, { -37641, 10, -4 } }, z { { -12982, 10, -4 }, { 3, 10, -2 }, { 4619, 10, -4 }, { -4158, 10, -4 }, { -5076, 10, -4 }, { -463, 10, -4 }, { -6713, 10, -4 }, { 5055, 10, -4 }, { -3978, 10, -4 }, { -3944, 10, -4 }, { -12852, 10, -4 }, { 3524, 10, -4 }, { -4131, 10, -4 }, { -5719, 10, -4 }, { 17174, 10, -4 }, { -1551, 10, -4 }, { -1328, 10, -4 }, { -20246, 10, -4 }, { 21342, 10, -4 }, { 11979, 10, -4 }, { -3659, 10, -4 }, { -11369, 10, -4 }, { 614, 10, -3 }, { 1205, 10, -4 }, { 12456, 10, -4 }, { 12588, 10, -4 }, { 6205, 10, -4 }, { 2211, 10, -4 }, { 4341, 10, -4 }, { -3731, 10, -4 }, { -1601, 10, -4 }, { -5637, 10, -4 }, { 5944, 10, -4 }, { 15096, 10, -4 }, { 5223, 10, -4 }, { -9324, 10, -4 }, { 807, 10, -4 }, { -13572, 10, -4 }, { -22473, 10, -4 }, { -15138, 10, -4 }, { 24659, 10, -4 }, { -25022, 10, -4 }, { -25396, 10, -4 }, { -21984, 10, -4 }, { 31875, 10, -4 }, { 15399, 10, -4 }, { -8271, 10, -4 }, { -15466, 10, -4 }, { -6701, 10, -4 }, { -19533, 10, -4 }, { 1108, 10, -4 }, { 19632, 10, -4 }, { 17876, 10, -4 }, { 18135, 10, -4 }, { 19814, 10, -4 }, { 3631, 10, -4 }, { 7435, 10, -4 }, { -6833, 10, -4 }, { -3028, 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 "013EE61900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858675, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 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 { "10049733 130 17986370374076075447", "10290309 65 17615403663019919773", "10462674 296 17912068754120743502", "10622 236 17196558323718572759", "10838868 158 18338249193310406518", "10928967 22 18054519272194213398", "11227688 84 18196084662746442540", "11285246 1 17822291318323264128", "11315621 246 18119252766847340500", "11409948 41 17479158118458396079", "117089 54 18338802333236608094", "12107183 9 18341345478415284145", "1361 87 18340199701062210900", "14251757 5 18265613170013771008", "14444916 359 17836094372629821593", "15320295 44 18188508899773531868", "15361156 5 18261967318299881098", "15927050 60 17476630980827891333", "16719943 64 17977379434838885528", "16991981 162 18265048024926055474", "16993438 75 18338518517418299082", "17492 89 18123466343958790073", "17909252 39 18339083812988444880", "19301676 85 18410282602366171279", "19311894 1 18409729530240964178", "19315092 285 17413313821071727523", "19611394 137 18198605676612529392", "19958102 18 17902504892548925916", "20101258 96 18410293648684283779", "20775530 9 18114177587680023920", "21133665 82 17909548355340652526", "23379529 103 18411136918426754608", "23466295 7 18410580556541780320", "3383291 50 18338790097207149817", "395649 100 18263930935247492806", "404807 14 18339641265273112839", "437795 150 18126023581121739982", "437795 96 18200036114600803182", "4435113 14 17988368040631975406", "44880168 125 18272650117108618371", "49967989 163 18195259828105970974", "508706 21 18335134293521356794", "5309563 4 18266171919188665122", "54324442 115 18267022756362805226", "56633871 153 18339647832235241817", "613672 6 18193531566781396408", "6201320 221 16977850119378835159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63669, 10, -2 }, { 1569, 10, -2 }, { 872, 10, -2 }, { 14, 10, -1 }, { 2923, 10, -2 }, { 299, 10, -2 }, { 19, 10, -2 }, { -2272, 10, -2 }, { -228, 10, -2 }, { -748, 10, -2 }, { -89, 10, -2 }, { -11, 10, -1 }, { -128, 10, -2 }, { 262, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1339853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 362, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 90, 70, 4, 287, 511, 255, 587, 187, 471, 5, 266, 203, 21, 599, 499, 40, 308, 9, 334, 114, 183, 360, 441, 274, 524, 225, 33, 81, 267, 46, 230, 341, 380, 26, 174, 577, 39, 100, 376, 10, 315, 8, 15, 50, 19, 252, 369, 286, 624, 163, 25, 539, 288, 91, 223, 166, 48, 226, 66, 172, 16, 295, 432, 299, 38, 211, 537, 13, 133, 638, 173, 27, 633, 254, 259, 458, 18, 620, 143, 45, 175, 20, 385, 610, 634, 44, 88, 576, 105, 11, 269, 76, 74, 7, 155, 60, 53, 359, 541, 611, 415, 124, 136, 342, 29, 55, 106, 30, 87, 101, 59, 194, 293, 411, 95, 588, 36, 319, 64, 636, 613, 24, 322, 313, 161, 58, 420, 17, 331, 222, 31, 448, 241, 228, 111, 270, 129, 644, 23, 356, 116, 358, 22, 96, 52, 604, 214, 398, 244, 285, 279, 3, 2, 69, 154, 165, 445, 75, 655, 82, 641, 99, 93, 84, 145, 297, 102, 373, 623, 125, 340, 612, 42, 186, 282, 367, 110, 28, 637, 502, 436, 594, 248, 169, 546, 249, 251, 167, 51, 619, 62, 422, 210, 107, 196, 41, 132, 113, 466, 386, 615 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "11 0.3", "12 0.1", "13 0.71", "14 -0.14", "15 -0.15", "16 -0.14", "17 0.05", "18 0.14", "19 -0.15", "2 0.11", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.04", "24 -0.15", "25 0.37", "26 0.34", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.57", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.5", "51 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "7 -0.66", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 3 17 21 23 24 rings", "6 12 14 15 16 19 20 rings", "6 27 28 29 30 31 32 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }