PC-Compounds ::= { { id { id cid 60160459 }, 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 }, element { o, o, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 5, 13, 13, 6, 10, 11, 22, 24, 6, 7, 8, 25, 26, 9, 27, 28, 11, 29, 30, 10, 31, 32, 33, 34, 16, 13, 14, 15, 35, 17, 36, 37, 18, 38, 39, 20, 40, 19, 41, 42, 19, 43, 44, 45, 46, 21, 22, 23, 47, 48, 24, 49, 50 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 11, ltop 3, lbottom 8, right 16, rtop 40, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -18523, 10, -4 }, { -1737, 10, -3 }, { 14328, 10, -4 }, { 44027, 10, -4 }, { -506, 10, -3 }, { -57, 10, -4 }, { -3299, 10, -4 }, { 4499, 10, -4 }, { 10986, 10, -4 }, { 18007, 10, -4 }, { 17339, 10, -4 }, { -37878, 10, -4 }, { -23538, 10, -4 }, { -3909, 10, -3 }, { -43829, 10, -4 }, { 29309, 10, -4 }, { -34432, 10, -4 }, { -39292, 10, -4 }, { -41322, 10, -4 }, { 32075, 10, -4 }, { 25778, 10, -4 }, { 41037, 10, -4 }, { 28594, 10, -4 }, { 37711, 10, -4 }, { -2365, 10, -4 }, { -4055, 10, -4 }, { -10354, 10, -4 }, { -6034, 10, -4 }, { 582, 10, -3 }, { 832, 10, -4 }, { 17001, 10, -4 }, { 10793, 10, -4 }, { 28876, 10, -4 }, { 14857, 10, -4 }, { -4327, 10, -3 }, { -49656, 10, -4 }, { -33662, 10, -4 }, { -41534, 10, -4 }, { -54766, 10, -4 }, { 38102, 10, -4 }, { -23565, 10, -4 }, { -365, 10, -2 }, { -44897, 10, -4 }, { -28721, 10, -4 }, { -52054, 10, -4 }, { -37405, 10, -4 }, { 18756, 10, -4 }, { 46274, 10, -4 }, { 23828, 10, -4 }, { 40257, 10, -4 } }, y { { -13807, 10, -4 }, { 92, 10, -3 }, { -2562, 10, -3 }, { 23058, 10, -4 }, { -17541, 10, -4 }, { -26518, 10, -4 }, { -25425, 10, -4 }, { -5406, 10, -4 }, { -30991, 10, -4 }, { -35233, 10, -4 }, { -12147, 10, -4 }, { -1429, 10, -4 }, { -4397, 10, -4 }, { 3146, 10, -4 }, { 8626, 10, -4 }, { -6183, 10, -4 }, { 17534, 10, -4 }, { 23008, 10, -4 }, { 27178, 10, -4 }, { 7709, 10, -4 }, { 18386, 10, -4 }, { 10553, 10, -4 }, { 31397, 10, -4 }, { 33182, 10, -4 }, { -2239, 10, -3 }, { -36719, 10, -4 }, { -33847, 10, -4 }, { -19457, 10, -4 }, { -78, 10, -4 }, { 1544, 10, -4 }, { -23151, 10, -4 }, { -39379, 10, -4 }, { -35519, 10, -4 }, { -45329, 10, -4 }, { -10913, 10, -4 }, { 2497, 10, -4 }, { -3459, 10, -4 }, { 5811, 10, -4 }, { 8288, 10, -4 }, { -12016, 10, -4 }, { 18136, 10, -4 }, { 20537, 10, -4 }, { 2977, 10, -3 }, { 24147, 10, -4 }, { 27537, 10, -4 }, { 37301, 10, -4 }, { 168, 10, -2 }, { 266, 10, -3 }, { 39875, 10, -4 }, { 43132, 10, -4 } }, z { { -3204, 10, -4 }, { 14559, 10, -4 }, { -9565, 10, -4 }, { 1113, 10, -3 }, { -1202, 10, -4 }, { -12536, 10, -4 }, { 12037, 10, -4 }, { -2597, 10, -4 }, { 14153, 10, -4 }, { 1038, 10, -4 }, { -7072, 10, -4 }, { 2121, 10, -4 }, { 5426, 10, -4 }, { -1243, 10, -3 }, { 12001, 10, -4 }, { -7255, 10, -4 }, { -1459, 10, -3 }, { 9515, 10, -4 }, { -5005, 10, -4 }, { -3224, 10, -4 }, { -9522, 10, -4 }, { 6954, 10, -4 }, { -5506, 10, -4 }, { 4774, 10, -4 }, { -2244, 10, -3 }, { -12179, 10, -4 }, { 11993, 10, -4 }, { 20797, 10, -4 }, { 6869, 10, -4 }, { -10237, 10, -4 }, { 18942, 10, -4 }, { 212, 10, -2 }, { 2428, 10, -4 }, { -1856, 10, -4 }, { 3377, 10, -4 }, { -15353, 10, -4 }, { -19286, 10, -4 }, { 22349, 10, -4 }, { 11086, 10, -4 }, { -99, 10, -2 }, { -13226, 10, -4 }, { -24926, 10, -4 }, { 16074, 10, -4 }, { 12174, 10, -4 }, { -7249, 10, -4 }, { -6511, 10, -4 }, { -17665, 10, -4 }, { 12269, 10, -4 }, { -10292, 10, -4 }, { 8273, 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 "0395F9CB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779968, 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 { 30447, 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 { "10670039 82 17975993256120611908", "10928967 22 8430322358794025497", "11370993 70 18339639039894185756", "11456790 92 16959013883372007945", "12107183 9 18337374046921857464", "12422481 6 18045474471118065392", "12549972 3 17533238374561962139", "12596602 18 14491060244771974549", "12769317 202 18341610386927991840", "12788726 201 17469890342877545890", "12925494 130 18120942703271806137", "12978246 48 18264772227954644805", "13103583 49 12613025038157403949", "13134695 92 17904197036042769022", "13583140 156 17676196987947868297", "13590594 115 17763469417885816186", "13878862 14 17899122820689042477", "13965767 371 18187355545902651004", "14251764 38 18410291445023357821", "14466204 15 18335694993433537176", "14848178 96 18412826880250933836", "14932701 244 16913103078930741469", "14957384 54 18265041608846197520", "15475509 84 17106212092950003482", "17980427 23 17841414943587088763", "19930381 70 18410862079227289521", "20567600 299 18125718985154100988", "21401589 2 18268712890423033224", "21475661 188 18335701620019481260", "21524375 3 18339361980027590071", "21731228 192 18262235646318382150", "21860390 5 18127414445153280174", "21864079 5 18128822937155545537", "22122407 14 17765171471051334897", "22749437 52 18340771528191267628", "235170 7 14476967799959990104", "23559900 14 18126285233911495731", "238918 7 18189314811104315444", "3187 122 17468762235167167619", "376196 1 18202281450667230446", "394222 165 18411978048774177034", "469060 322 17976836598724045331", "474 4 18411703200773065787", "5895379 119 17197419932395292385", "5939293 188 18122344566783091630", "633830 44 18060150829091704853", "7399639 24 18335433399865799107", "7808743 9 17905617957880992748", "79837 15 18189336942743672754", "84936 182 18341612581497667296", "9981440 41 18339357590650232906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 899, 10, -2 }, { 469, 10, -2 }, { 138, 10, -2 }, { 423, 10, -2 }, { 34, 10, -2 }, { 7, 10, -2 }, { -97, 10, -1 }, { 9, 10, -1 }, { -373, 10, -2 }, { 36, 10, -2 }, { 5, 10, -1 }, { 12, 10, -2 }, { 58, 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 { 1015125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2573, 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 { 2, 89, 81, 164, 31, 139, 161, 83, 151, 145, 123, 84, 18, 153, 78, 107, 36, 132, 92, 88, 170, 59, 118, 82, 56, 28, 58, 152, 94, 159, 138, 22, 140, 19, 126, 50, 24, 169, 97, 137, 60, 45, 166, 79, 48, 52, 122, 129, 146, 72, 141, 14, 40, 30, 70, 178, 156, 112, 17, 128, 147, 171, 136, 51, 125, 64, 181, 39, 20, 53, 65, 6, 142, 10, 160, 177, 43, 90, 3, 54, 73, 1, 96, 87, 154, 75, 124, 16, 113, 108, 85, 67, 11, 174, 163, 121, 162, 76, 115, 35, 180, 74, 95, 55, 49, 165, 105, 32, 66, 131, 176, 109, 33, 98, 143, 172, 114, 158, 41, 130, 179, 34, 23, 117, 63, 38, 21, 155, 99, 134, 106, 9, 103, 80, 13, 120, 135, 167, 175, 144, 12, 42, 111, 77, 7, 46, 100, 86, 101, 57, 37, 150, 168, 15, 44, 62, 116, 110, 29, 61, 127, 173, 148, 25, 157, 26, 149, 68, 71, 27, 91, 69, 47, 93, 133, 119, 4, 104, 5, 102, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.37", "11 -0.04", "12 0.06", "13 0.66", "16 -0.18", "2 -0.57", "20 0.03", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "3 -0.84", "4 -0.62", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.28", "50 0.15", "6 0.37", "8 0.14" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 12 14 15 17 18 19 rings", "6 4 20 21 22 23 24 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }