PC-Compounds ::= { { id { id cid 9952105 }, 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, 60 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 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, 27, 28, 29 }, aid2 { 10, 12, 6, 7, 9, 4, 5, 8, 30, 6, 31, 32, 7, 33, 34, 35, 36, 37, 38, 10, 39, 40, 11, 41, 42, 43, 44, 13, 14, 15, 16, 45, 17, 46, 18, 47, 20, 22, 21, 23, 19, 48, 19, 49, 50, 24, 51, 25, 52, 26, 53, 27, 54, 28, 55, 29, 56, 28, 57, 29, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -23682, 10, -4 }, { 39951, 10, -4 }, { 12591, 10, -4 }, { 2448, 10, -3 }, { 15631, 10, -4 }, { 37542, 10, -4 }, { 28984, 10, -4 }, { -23, 10, -3 }, { 52713, 10, -4 }, { -1217, 10, -3 }, { 64285, 10, -4 }, { -35282, 10, -4 }, { 68309, 10, -4 }, { 70762, 10, -4 }, { -37855, 10, -4 }, { -47276, 10, -4 }, { 79028, 10, -4 }, { 81482, 10, -4 }, { 85614, 10, -4 }, { -44021, 10, -4 }, { -57033, 10, -4 }, { -33977, 10, -4 }, { -48158, 10, -4 }, { -4639, 10, -3 }, { -68066, 10, -4 }, { -36345, 10, -4 }, { -59191, 10, -4 }, { -42551, 10, -4 }, { -69146, 10, -4 }, { 11258, 10, -4 }, { 2539, 10, -3 }, { 22781, 10, -4 }, { 7924, 10, -4 }, { 15849, 10, -4 }, { 45193, 10, -4 }, { 37295, 10, -4 }, { 28252, 10, -4 }, { 30894, 10, -4 }, { 819, 10, -4 }, { -2172, 10, -4 }, { 52671, 10, -4 }, { 54382, 10, -4 }, { -10744, 10, -4 }, { -1288, 10, -3 }, { -33039, 10, -4 }, { 63388, 10, -4 }, { 67613, 10, -4 }, { 82269, 10, -4 }, { 86608, 10, -4 }, { 93964, 10, -4 }, { -47002, 10, -4 }, { -56287, 10, -4 }, { -29414, 10, -4 }, { -40574, 10, -4 }, { -51213, 10, -4 }, { -75812, 10, -4 }, { -33422, 10, -4 }, { -60046, 10, -4 }, { -44407, 10, -4 }, { -77738, 10, -4 } }, y { { -7861, 10, -4 }, { 1561, 10, -4 }, { 1622, 10, -4 }, { -3785, 10, -4 }, { 744, 10, -4 }, { 3027, 10, -4 }, { 7411, 10, -4 }, { -5902, 10, -4 }, { 7674, 10, -4 }, { -323, 10, -4 }, { 1329, 10, -4 }, { -3148, 10, -4 }, { 6448, 10, -4 }, { -9555, 10, -4 }, { 11338, 10, -4 }, { -12076, 10, -4 }, { 566, 10, -4 }, { -15436, 10, -4 }, { -10377, 10, -4 }, { 19586, 10, -4 }, { -13157, 10, -4 }, { 15992, 10, -4 }, { -18911, 10, -4 }, { 32927, 10, -4 }, { -21366, 10, -4 }, { 29336, 10, -4 }, { -27119, 10, -4 }, { 37803, 10, -4 }, { -28347, 10, -4 }, { 12205, 10, -4 }, { -14626, 10, -4 }, { -2198, 10, -4 }, { 5799, 10, -4 }, { -9748, 10, -4 }, { -2017, 10, -4 }, { 13597, 10, -4 }, { 18225, 10, -4 }, { 598, 10, -3 }, { -16605, 10, -4 }, { -528, 10, -3 }, { 185, 10, -2 }, { 6582, 10, -4 }, { -1548, 10, -4 }, { 10366, 10, -4 }, { -3777, 10, -4 }, { 15063, 10, -4 }, { -13591, 10, -4 }, { 4527, 10, -4 }, { -23958, 10, -4 }, { -14951, 10, -4 }, { 15929, 10, -4 }, { -7816, 10, -4 }, { 9566, 10, -4 }, { -18021, 10, -4 }, { 39524, 10, -4 }, { -2233, 10, -3 }, { 33117, 10, -4 }, { -32539, 10, -4 }, { 48187, 10, -4 }, { -34735, 10, -4 } }, z { { -2002, 10, -4 }, { 7993, 10, -4 }, { -2541, 10, -4 }, { -10559, 10, -4 }, { 12453, 10, -4 }, { -6424, 10, -4 }, { 15824, 10, -4 }, { -5991, 10, -4 }, { 11697, 10, -4 }, { 1541, 10, -4 }, { 445, 10, -3 }, { 4724, 10, -4 }, { -7807, 10, -4 }, { 10126, 10, -4 }, { 1129, 10, -4 }, { 2187, 10, -4 }, { -14521, 10, -4 }, { 3413, 10, -4 }, { -8911, 10, -4 }, { 10369, 10, -4 }, { 11923, 10, -4 }, { -11309, 10, -4 }, { -9799, 10, -4 }, { 7061, 10, -4 }, { 9589, 10, -4 }, { -14616, 10, -4 }, { -12131, 10, -4 }, { -543, 10, -3 }, { -2436, 10, -4 }, { -5183, 10, -4 }, { -9057, 10, -4 }, { -21277, 10, -4 }, { 1836, 10, -3 }, { 15676, 10, -4 }, { -12379, 10, -4 }, { -938, 10, -3 }, { 14061, 10, -4 }, { 26529, 10, -4 }, { -3789, 10, -4 }, { -16776, 10, -4 }, { 9797, 10, -4 }, { 225, 10, -2 }, { 12325, 10, -4 }, { -555, 10, -4 }, { 15477, 10, -4 }, { -12234, 10, -4 }, { 19708, 10, -4 }, { -24101, 10, -4 }, { 7778, 10, -4 }, { -14135, 10, -4 }, { 20148, 10, -4 }, { 21346, 10, -4 }, { -18782, 10, -4 }, { -17518, 10, -4 }, { 14216, 10, -4 }, { 17142, 10, -4 }, { -24369, 10, -4 }, { -21505, 10, -4 }, { -8011, 10, -4 }, { -4254, 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 "0097DB6900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805523, 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 { 30448, 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 { "100830 39 18340205193766667928", "10299344 5 18187367623698840538", "10670039 82 18260546723195494731", "10816530 145 10231762205895519287", "11007060 377 16226048907346105848", "11101153 10 18189056559015910613", "11135926 11 15626226788669307908", "11315181 36 14129058123649972111", "12082328 90 18408885123018293310", "12166972 35 18341614866943099512", "12522641 68 18055625124286209317", "12539745 222 18060427928567620235", "12616971 3 14548735153087525328", "13383668 1 18201429312219533183", "13782708 43 18202277039662211226", "14118638 360 18187639193858786546", "14856354 85 17967538986359565078", "15183329 4 17313101943714994858", "15439362 3 17835518220463461901", "15461852 350 18113898252018941973", "1577012 14 17749389235569075608", "15876981 60 18186806863778301509", "16989713 51 18201995573386348807", "17686467 74 18188772884688662656", "21792961 116 17846500292413438120", "21927370 108 18187937222530525209", "23081809 10 17749104466373346800", "23576562 1 13840561721218895690", "24771293 8 12751222724284844906", "249057 25 17822021929585036644", "249057 3 10087642607025030387", "2747138 104 18262518229375401035", "3178227 256 16558753442852921250", "4339292 15 18130496518249200471", "504579 68 17675921006018220286", "5969126 39 18411130373386588925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58596, 10, -2 }, { 2646, 10, -2 }, { 325, 10, -2 }, { 142, 10, -2 }, { 4221, 10, -2 }, { 202, 10, -2 }, { 0, 10, 0 }, { -1257, 10, -2 }, { -148, 10, -2 }, { -1036, 10, -2 }, { -61, 10, -2 }, { 37, 10, -2 }, { 15, 10, -2 }, { 9, 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 { 1253041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3231, 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 { 2, 71, 30, 35, 62, 55, 11, 26, 60, 45, 67, 25, 29, 65, 70, 13, 68, 77, 44, 8, 49, 34, 27, 39, 66, 61, 15, 63, 1, 38, 75, 19, 52, 78, 46, 37, 16, 43, 3, 5, 31, 48, 72, 12, 54, 59, 10, 33, 64, 56, 21, 9, 42, 18, 58, 17, 51, 20, 22, 6, 53, 69, 73, 47, 40, 7, 14, 36, 74, 4, 57, 23, 41, 79, 76, 24, 32, 50, 28 } } } } }, 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 -0.56", "10 0.28", "11 -0.14", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "7 0.27", "9 0.41" } }, { 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 { 92, 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 1 acceptor", "1 2 cation", "6 11 13 14 17 18 19 rings", "6 15 20 22 24 26 28 rings", "6 16 21 23 25 27 29 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 29, 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 1 } } }