PC-Compounds ::= { { id { id cid 70290699 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 14, 7, 9, 11, 14, 17, 43, 13, 44, 45, 23, 26, 8, 13, 31, 10, 34, 35, 10, 32, 33, 36, 37, 12, 14, 38, 15, 39, 40, 16, 41, 42, 18, 19, 20, 23, 21, 46, 22, 47, 24, 48, 25, 49, 25, 50, 51, 26, 27, 52, 28, 29, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 14, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -3778, 10, -3 }, { 84, 10, -3 }, { -15365, 10, -4 }, { 12008, 10, -4 }, { -5096, 10, -3 }, { 41093, 10, -4 }, { -27539, 10, -4 }, { -25862, 10, -4 }, { -4889, 10, -4 }, { -12352, 10, -4 }, { -11594, 10, -4 }, { -22998, 10, -4 }, { -39046, 10, -4 }, { 1051, 10, -4 }, { -19508, 10, -4 }, { -30438, 10, -4 }, { 25239, 10, -4 }, { -39666, 10, -4 }, { -31319, 10, -4 }, { 35258, 10, -4 }, { -49777, 10, -4 }, { -4143, 10, -3 }, { 28652, 10, -4 }, { 48288, 10, -4 }, { -50658, 10, -4 }, { 50797, 10, -4 }, { 58656, 10, -4 }, { 63741, 10, -4 }, { 71509, 10, -4 }, { 7405, 10, -3 }, { -28843, 10, -4 }, { 3494, 10, -4 }, { -1053, 10, -4 }, { -33817, 10, -4 }, { -25565, 10, -4 }, { -13666, 10, -4 }, { -7209, 10, -4 }, { -9544, 10, -4 }, { -25863, 10, -4 }, { -31858, 10, -4 }, { -16574, 10, -4 }, { -106, 10, -2 }, { 10613, 10, -4 }, { -51738, 10, -4 }, { -59484, 10, -4 }, { -39094, 10, -4 }, { -24202, 10, -4 }, { 32967, 10, -4 }, { -56967, 10, -4 }, { -42121, 10, -4 }, { 21764, 10, -4 }, { -58531, 10, -4 }, { 56774, 10, -4 }, { 65993, 10, -4 }, { 79495, 10, -4 }, { 84049, 10, -4 } }, y { { 22174, 10, -4 }, { 4819, 10, -4 }, { 2296, 10, -3 }, { 44, 10, -2 }, { 23026, 10, -4 }, { -4306, 10, -4 }, { 2814, 10, -3 }, { 43331, 10, -4 }, { 32895, 10, -4 }, { 45906, 10, -4 }, { 9737, 10, -4 }, { -286, 10, -4 }, { 24114, 10, -4 }, { 6075, 10, -4 }, { -14786, 10, -4 }, { -24901, 10, -4 }, { 1007, 10, -4 }, { -27673, 10, -4 }, { -31487, 10, -4 }, { -345, 10, -4 }, { -37033, 10, -4 }, { -40847, 10, -4 }, { -106, 10, -3 }, { -3695, 10, -4 }, { -4362, 10, -3 }, { -5612, 10, -4 }, { -5139, 10, -4 }, { -8943, 10, -4 }, { -8473, 10, -4 }, { -1038, 10, -3 }, { 2447, 10, -3 }, { 32101, 10, -4 }, { 3248, 10, -3 }, { 48836, 10, -4 }, { 46767, 10, -4 }, { 47811, 10, -4 }, { 54502, 10, -4 }, { 9961, 10, -4 }, { -215, 10, -4 }, { 232, 10, -3 }, { -15127, 10, -4 }, { -18039, 10, -4 }, { 5729, 10, -4 }, { 24791, 10, -4 }, { 20395, 10, -4 }, { -22588, 10, -4 }, { -29395, 10, -4 }, { 1209, 10, -4 }, { -39187, 10, -4 }, { -45972, 10, -4 }, { -288, 10, -4 }, { -50906, 10, -4 }, { -3671, 10, -4 }, { -10488, 10, -4 }, { -9579, 10, -4 }, { -12986, 10, -4 } }, z { { -14956, 10, -4 }, { -15768, 10, -4 }, { -577, 10, -4 }, { 4853, 10, -4 }, { 3885, 10, -4 }, { -16273, 10, -4 }, { 5757, 10, -4 }, { 6096, 10, -4 }, { 1794, 10, -4 }, { -414, 10, -4 }, { 4233, 10, -4 }, { 1704, 10, -4 }, { -289, 10, -3 }, { -3545, 10, -4 }, { 5485, 10, -4 }, { 3133, 10, -4 }, { 1139, 10, -4 }, { 13219, 10, -4 }, { -9129, 10, -4 }, { 1064, 10, -3 }, { 11041, 10, -4 }, { -11308, 10, -4 }, { -12072, 10, -4 }, { 6718, 10, -4 }, { -1222, 10, -4 }, { -703, 10, -3 }, { 16092, 10, -4 }, { -10922, 10, -4 }, { 11921, 10, -4 }, { -1604, 10, -4 }, { 16021, 10, -4 }, { -5197, 10, -4 }, { 12071, 10, -4 }, { 964, 10, -4 }, { 16508, 10, -4 }, { -11138, 10, -4 }, { 3982, 10, -4 }, { 15016, 10, -4 }, { -8892, 10, -4 }, { 7582, 10, -4 }, { 16063, 10, -4 }, { -42, 10, -4 }, { 14842, 10, -4 }, { 1385, 10, -3 }, { -948, 10, -4 }, { 22807, 10, -4 }, { -17071, 10, -4 }, { 21168, 10, -4 }, { 18891, 10, -4 }, { -20859, 10, -4 }, { -20358, 10, -4 }, { -2919, 10, -4 }, { 26705, 10, -4 }, { -21459, 10, -4 }, { 19192, 10, -4 }, { -4948, 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 "04308D0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843336, 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 { 50778, 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 { "10050765 1 18337954605234279192", "10119406 146 18126287437256138478", "10411042 1 18266741470876170075", "10622 236 18114465660122153174", "11135609 149 17764849687805979455", "11445158 3 14997727284610086719", "11796584 16 18125445216525177414", "11809386 21 18261106383294274858", "11991303 11 18115866309234399797", "12236239 1 17386577843212634824", "12788726 201 18190193441037674910", "13540713 5 18115608052503465708", "13583140 156 17917705769736057718", "13690498 29 18339931501681764662", "13692115 27 18198636612571267851", "13757389 114 18263372390722735861", "13782708 43 18060701710910204454", "13911987 19 18117825613518479229", "14068700 675 18261956361432153342", "14114206 34 17458058300819436953", "14347332 77 18409732897828100786", "14674994 50 17846774140224667559", "14844126 61 18409449185168018291", "15042514 8 18410578392394707857", "15131766 46 15432894251614325926", "15484559 13 13922404621098716406", "15876981 60 18261681449233939301", "15927050 60 18194962942175081219", "16087824 20 18410292468633913569", "16114785 44 17700711570800779881", "16992752 21 18338248179702685358", "17686467 74 18335133250862077704", "1813 80 18126574650377480835", "19301679 30 18337684078308807723", "2132832 1 18115030821946776372", "21703447 108 18265888254216457912", "23559900 14 18341605997956848504", "255183 313 18198644163397867105", "32027 91 17977381969498234123", "3383291 50 18340771451593623265", "3504750 166 17970894572000361546", "3610482 184 17823722823018823270", "397830 11 18129936888774406346", "4073 2 18342174424320372690", "4144715 1 18271810048230112984", "4409770 3 18335981992007072941", "5080951 261 18191562251546820046", "513202 73 18343301504399411654", "6700243 42 17770259108467200612", "77188 2 18194964273641037353", "9981440 41 17975421205078794553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 163, 10, -1 }, { 609, 10, -2 }, { 134, 10, -2 }, { 2869, 10, -2 }, { 216, 10, -2 }, { -12, 10, -2 }, { -1413, 10, -2 }, { 173, 10, -2 }, { -1577, 10, -2 }, { 13, 10, -2 }, { 8, 10, -1 }, { -53, 10, -2 }, { 18, 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 { 1270087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 304, 109, 151, 32, 321, 196, 188, 233, 130, 325, 51, 265, 85, 278, 311, 296, 98, 3, 186, 148, 157, 189, 300, 90, 82, 318, 269, 298, 223, 10, 70, 309, 306, 213, 245, 288, 88, 258, 330, 172, 143, 199, 313, 173, 242, 232, 152, 272, 140, 225, 315, 153, 294, 184, 220, 36, 271, 316, 209, 59, 219, 49, 275, 259, 142, 170, 273, 297, 243, 93, 117, 28, 101, 77, 122, 111, 303, 165, 118, 331, 138, 60, 182, 145, 237, 329, 212, 43, 216, 266, 179, 268, 261, 81, 198, 234, 58, 295, 217, 224, 155, 256, 264, 47, 238, 34, 312, 308, 97, 260, 201, 324, 95, 119, 327, 235, 137, 319, 112, 320, 158, 314, 292, 40, 208, 99, 94, 301, 161, 132, 241, 253, 277, 125, 263, 239, 230, 146, 231, 159, 64, 44, 144, 207, 178, 197, 115, 57, 248, 114, 38, 113, 103, 218, 42, 270, 287, 284, 9, 229, 136, 246, 156, 116, 168, 322, 326, 79, 262, 17, 5, 66, 20, 26, 76, 68, 84, 105, 293, 124, 290, 282, 302, 166, 267, 29, 134, 171, 227, 147, 89, 31, 175, 107, 16, 110, 61, 286, 69, 141, 283, 135, 228, 240, 62, 139, 281, 244, 206, 92, 200, 204, 87, 106, 274, 176, 37, 86, 180, 55, 255, 149, 30, 205, 11, 187, 127, 202, 193, 129, 328, 236, 50, 177, 72, 8, 279, 291, 91, 160, 67, 126, 323, 222, 247, 75, 102, 250, 167, 195, 123, 289, 33, 53, 164, 257, 192, 15, 169, 7, 131, 63, 163, 150, 23, 96, 194, 174, 162, 100, 80, 299, 46, 251, 276, 317, 128, 226, 74, 78, 83, 214, 310, 285, 27, 45, 191, 14, 108, 35, 203, 52, 254, 56, 18, 4, 71, 104, 133, 215, 24, 54, 249, 121, 39, 25, 12, 185, 183, 190, 13, 65, 211, 221, 120, 48, 280, 154, 210, 22, 73, 41, 307, 252, 6, 19, 21, 181, 305, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "11 0.33", "13 0.57", "14 0.57", "15 0.14", "16 -0.14", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "25 -0.15", "26 0.31", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.55", "43 0.37", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.8", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.33", "9 0.27" } }, { 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 { 9, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 16 18 19 21 22 25 rings", "6 24 26 27 28 29 30 rings", "6 6 17 20 23 24 26 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }