PC-Compounds ::= { { id { id cid 69110581 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 11, 6, 11, 35, 10, 13, 14, 26, 6, 7, 29, 30, 31, 32, 14, 33, 34, 9, 11, 12, 10, 15, 17, 13, 36, 16, 20, 18, 37, 21, 22, 19, 38, 19, 39, 40, 23, 41, 24, 42, 25, 43, 28, 44, 27, 45, 27, 46, 28, 47, 48, 49 }, order { double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 248, 10, -4 }, { 13165, 10, -4 }, { -33317, 10, -4 }, { 38967, 10, -4 }, { 32657, 10, -4 }, { 25917, 10, -4 }, { 35379, 10, -4 }, { -10955, 10, -4 }, { -21676, 10, -4 }, { -3281, 10, -3 }, { 1046, 10, -4 }, { -11448, 10, -4 }, { -22761, 10, -4 }, { 44685, 10, -4 }, { -21484, 10, -4 }, { -24078, 10, -4 }, { -43458, 10, -4 }, { -32271, 10, -4 }, { -43269, 10, -4 }, { 58331, 10, -4 }, { -14848, 10, -4 }, { -34576, 10, -4 }, { 66642, 10, -4 }, { -16118, 10, -4 }, { -35846, 10, -4 }, { 47361, 10, -4 }, { -26616, 10, -4 }, { 61131, 10, -4 }, { 42087, 10, -4 }, { 26322, 10, -4 }, { 32197, 10, -4 }, { 24356, 10, -4 }, { 39566, 10, -4 }, { 25934, 10, -4 }, { 13141, 10, -4 }, { -3272, 10, -4 }, { -13014, 10, -4 }, { -52191, 10, -4 }, { -32079, 10, -4 }, { -51727, 10, -4 }, { 62537, 10, -4 }, { -6621, 10, -4 }, { -41849, 10, -4 }, { 77394, 10, -4 }, { -8939, 10, -4 }, { -44015, 10, -4 }, { 42566, 10, -4 }, { -27606, 10, -4 }, { 67417, 10, -4 } }, y { { -26778, 10, -4 }, { -15194, 10, -4 }, { 1544, 10, -4 }, { 4147, 10, -4 }, { -12327, 10, -4 }, { -20645, 10, -4 }, { 2259, 10, -4 }, { -12109, 10, -4 }, { -19212, 10, -4 }, { -11886, 10, -4 }, { -18681, 10, -4 }, { 173, 10, -3 }, { 8021, 10, -4 }, { 3784, 10, -4 }, { -33227, 10, -4 }, { 22388, 10, -4 }, { -18948, 10, -4 }, { -40032, 10, -4 }, { -32881, 10, -4 }, { 471, 10, -3 }, { 30479, 10, -4 }, { 28178, 10, -4 }, { 6096, 10, -4 }, { 44361, 10, -4 }, { 42059, 10, -4 }, { 5504, 10, -4 }, { 50152, 10, -4 }, { 6508, 10, -4 }, { -17192, 10, -4 }, { -12336, 10, -4 }, { -21384, 10, -4 }, { -30838, 10, -4 }, { 7563, 10, -4 }, { 7361, 10, -4 }, { -8474, 10, -4 }, { 7379, 10, -4 }, { -3915, 10, -3 }, { -13578, 10, -4 }, { -50859, 10, -4 }, { -38109, 10, -4 }, { 4356, 10, -4 }, { 26168, 10, -4 }, { 22037, 10, -4 }, { 6848, 10, -4 }, { 50663, 10, -4 }, { 4657, 10, -3 }, { 577, 10, -3 }, { 6096, 10, -3 }, { 758, 10, -3 } }, z { { -18885, 10, -4 }, { -3501, 10, -4 }, { 4945, 10, -4 }, { 9451, 10, -4 }, { -18471, 10, -4 }, { -7576, 10, -4 }, { -1456, 10, -3 }, { -4423, 10, -4 }, { 1144, 10, -4 }, { 5767, 10, -4 }, { -9515, 10, -4 }, { -5284, 10, -4 }, { -496, 10, -4 }, { -2793, 10, -4 }, { 216, 10, -3 }, { -1016, 10, -4 }, { 11297, 10, -4 }, { 7734, 10, -4 }, { 12307, 10, -4 }, { -5013, 10, -4 }, { 5611, 10, -4 }, { -8145, 10, -4 }, { 6048, 10, -4 }, { 511, 10, -3 }, { -8646, 10, -4 }, { 19961, 10, -4 }, { -2018, 10, -4 }, { 18808, 10, -4 }, { -21255, 10, -4 }, { -27429, 10, -4 }, { 1354, 10, -4 }, { -11283, 10, -4 }, { -23208, 10, -4 }, { -12289, 10, -4 }, { 4119, 10, -4 }, { -9669, 10, -4 }, { -1185, 10, -4 }, { 14953, 10, -4 }, { 8531, 10, -4 }, { 16677, 10, -4 }, { -15004, 10, -4 }, { 11268, 10, -4 }, { -13405, 10, -4 }, { 4729, 10, -4 }, { 10279, 10, -4 }, { -14203, 10, -4 }, { 2969, 10, -3 }, { -2408, 10, -4 }, { 27573, 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 "041E8B3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8214, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40629, 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 { "10319926 262 18410291377190253842", "10670039 82 18267044871966687892", "10930396 42 18193252290769945531", "10937287 8 18048598110332352597", "11059845 2 18046326558570416928", "11297750 10 17552403962073903463", "11595378 159 18335414699451870978", "12107183 9 17900246517340835810", "12107698 1 18188770686340348200", "12596602 18 17749664216644613224", "12788726 201 18115604771142526634", "12925494 130 18266735771369750002", "13540713 4 18200042741903821174", "13726171 33 18340780307848674560", "14178342 30 18334297548303512374", "16067689 391 16340070295552440252", "16067690 210 18189609630738937864", "19315092 285 17242737738632278734", "21033648 144 18201445731208877694", "21033648 29 18192439558409499021", "21033650 10 18115891666980050538", "21049683 118 17899411987629926593", "21133410 221 17770745127120098472", "21304303 282 18116976829116602191", "21591340 35 17477204929870148408", "21639891 77 18042120037552091719", "22182313 1 18130797737258824198", "22956985 138 17180815576145066515", "23366157 5 17182226249853101263", "23559900 14 18338533944988695958", "24771293 8 18272381867396249011", "3117164 225 18119239563870218938", "3187 122 18338237171137191229", "376196 1 17910106911236490549", "3886686 26 17900531286035612666", "4144715 1 18265341616765708506", "4371632 12 16843567627080492784", "4409770 3 18260822705679361925", "469060 322 18267041589878197240", "497634 4 15769488832830966951", "508706 21 18413388718081898444", "56638632 33 17464258601238457323", "6679774 75 16025364180939537448", "7288768 16 18193546783729661797", "9849439 229 18048872992476657345", "9961470 85 18048869706968386272", "9981440 41 18118686513673847289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55541, 10, -2 }, { 1274, 10, -2 }, { 621, 10, -2 }, { 153, 10, -2 }, { 2427, 10, -2 }, { 554, 10, -2 }, { 7, 10, -2 }, { 122, 10, -2 }, { 472, 10, -2 }, { -1263, 10, -2 }, { 1, 10, -1 }, { 178, 10, -2 }, { -44, 10, -2 }, { 292, 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 { 1221262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 258, 120, 260, 148, 152, 128, 149, 60, 184, 143, 185, 142, 262, 251, 265, 64, 205, 135, 113, 102, 104, 155, 255, 36, 208, 133, 46, 204, 250, 180, 23, 47, 110, 105, 202, 206, 224, 178, 78, 232, 264, 207, 11, 10, 189, 230, 54, 40, 80, 267, 129, 70, 3, 245, 62, 61, 140, 247, 241, 131, 196, 50, 188, 84, 74, 127, 82, 209, 175, 115, 77, 138, 249, 12, 242, 269, 263, 15, 108, 203, 153, 216, 259, 211, 199, 32, 238, 124, 38, 166, 122, 182, 248, 221, 137, 254, 119, 158, 55, 236, 191, 171, 159, 68, 164, 165, 34, 25, 268, 161, 39, 69, 239, 177, 157, 27, 219, 66, 19, 28, 257, 91, 59, 195, 210, 107, 79, 99, 112, 98, 231, 229, 132, 111, 57, 174, 96, 45, 234, 233, 144, 65, 37, 235, 97, 194, 134, 145, 30, 118, 130, 220, 201, 24, 183, 72, 162, 76, 198, 168, 13, 126, 7, 213, 197, 5, 200, 172, 2, 85, 222, 227, 33, 73, 244, 266, 217, 156, 170, 16, 147, 8, 256, 163, 169, 246, 86, 261, 252, 190, 43, 212, 89, 48, 9, 146, 93, 29, 56, 41, 95, 173, 187, 83, 176, 179, 63, 125, 92, 123, 42, 141, 253, 52, 215, 94, 4, 167, 44, 193, 117, 51, 6, 20, 67, 136, 35, 26, 114, 218, 31, 21, 81, 75, 88, 243, 116, 225, 226, 121, 150, 103, 240, 14, 49, 237, 87, 58, 100, 109, 186, 181, 101, 151, 53, 223, 139, 90, 214, 192, 22, 17, 71, 106, 18, 228, 154, 160 } } } } }, 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", "10 0.31", "11 0.54", "12 -0.15", "13 0.31", "14 0.17", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "3 -0.62", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "6 0.3", "7 0.14", "8 0.09" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 16 21 22 24 25 27 rings", "6 3 8 9 10 12 13 rings", "6 4 14 20 23 26 28 rings", "6 9 10 15 17 18 19 rings" } } }, count { heavy-atom 28, 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 4 } } }