PC-Compounds ::= { { id { id cid 9324 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 27, 28, 28, 28 }, aid2 { 22, 10, 27, 20, 26, 27, 7, 10, 11, 16, 8, 12, 29, 9, 17, 30, 13, 14, 31, 15, 20, 13, 32, 33, 15, 34, 35, 36, 37, 18, 19, 21, 38, 39, 40, 41, 42, 22, 43, 22, 24, 23, 44, 45, 25, 46, 47, 48, 26, 49, 50, 26, 51, 52, 53, 54, 28, 55, 56, 57 }, order { single, single, single, double, double, double, 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, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 13, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 6, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 18, below 21, parity counterclockwise, 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 }, conformers { { x { { 34845, 10, -4 }, { -31557, 10, -4 }, { -51591, 10, -4 }, { 65598, 10, -4 }, { -52525, 10, -4 }, { -17067, 10, -4 }, { -8583, 10, -4 }, { 5965, 10, -4 }, { 12321, 10, -4 }, { -30871, 10, -4 }, { -10802, 10, -4 }, { -17123, 10, -4 }, { 4099, 10, -4 }, { 27722, 10, -4 }, { -31648, 10, -4 }, { -1783, 10, -3 }, { 14158, 10, -4 }, { 34525, 10, -4 }, { 33542, 10, -4 }, { -42531, 10, -4 }, { 30574, 10, -4 }, { 26977, 10, -4 }, { 48737, 10, -4 }, { 46595, 10, -4 }, { -42622, 10, -4 }, { 54431, 10, -4 }, { -43013, 10, -4 }, { -42327, 10, -4 }, { -8263, 10, -4 }, { 5985, 10, -4 }, { 11414, 10, -4 }, { -11577, 10, -4 }, { -15992, 10, -4 }, { -14908, 10, -4 }, { -15491, 10, -4 }, { 5084, 10, -4 }, { 7962, 10, -4 }, { -37372, 10, -4 }, { -35856, 10, -4 }, { -7999, 10, -4 }, { -22685, 10, -4 }, { -23511, 10, -4 }, { 9347, 10, -4 }, { 29997, 10, -4 }, { 2995, 10, -3 }, { 41328, 10, -4 }, { 26415, 10, -4 }, { 26411, 10, -4 }, { 52029, 10, -4 }, { 52831, 10, -4 }, { 51445, 10, -4 }, { -38423, 10, -4 }, { -37244, 10, -4 }, { -53006, 10, -4 }, { -41377, 10, -4 }, { -33869, 10, -4 }, { -51523, 10, -4 } }, y { { -34268, 10, -4 }, { -378, 10, -4 }, { 4056, 10, -4 }, { 3725, 10, -4 }, { -10014, 10, -4 }, { 5169, 10, -4 }, { -7603, 10, -4 }, { -5918, 10, -4 }, { 5603, 10, -4 }, { -11, 10, -4 }, { 16617, 10, -4 }, { -18668, 10, -4 }, { 18662, 10, -4 }, { 693, 10, -3 }, { -14401, 10, -4 }, { 9368, 10, -4 }, { -18475, 10, -4 }, { -6577, 10, -4 }, { 18066, 10, -4 }, { 8483, 10, -4 }, { 10551, 10, -4 }, { -1871, 10, -3 }, { 18444, 10, -4 }, { -719, 10, -3 }, { 22685, 10, -4 }, { 493, 10, -3 }, { -5665, 10, -4 }, { -5411, 10, -4 }, { -9678, 10, -4 }, { -3359, 10, -4 }, { 2743, 10, -4 }, { 1457, 10, -3 }, { 26084, 10, -4 }, { -28448, 10, -4 }, { -19469, 10, -4 }, { 22752, 10, -4 }, { 26304, 10, -4 }, { -15105, 10, -4 }, { -21755, 10, -4 }, { 11236, 10, -4 }, { 1803, 10, -4 }, { 18642, 10, -4 }, { -27752, 10, -4 }, { 16559, 10, -4 }, { 27938, 10, -4 }, { 10955, 10, -4 }, { 3237, 10, -4 }, { 20344, 10, -4 }, { 2555, 10, -3 }, { 21709, 10, -4 }, { -16542, 10, -4 }, { 2351, 10, -3 }, { 29175, 10, -4 }, { 26104, 10, -4 }, { 4905, 10, -4 }, { -11429, 10, -4 }, { -9655, 10, -4 } }, z { { -3239, 10, -4 }, { 12468, 10, -4 }, { -12875, 10, -4 }, { 14414, 10, -4 }, { 11359, 10, -4 }, { -654, 10, -3 }, { -4141, 10, -4 }, { -8747, 10, -4 }, { -417, 10, -4 }, { -1759, 10, -4 }, { 1611, 10, -4 }, { -10301, 10, -4 }, { -1785, 10, -4 }, { -3232, 10, -4 }, { -7324, 10, -4 }, { -21495, 10, -4 }, { -7541, 10, -4 }, { 1, 10, -4 }, { 5908, 10, -4 }, { -5831, 10, -4 }, { -18002, 10, -4 }, { -3504, 10, -4 }, { 6088, 10, -4 }, { 5958, 10, -4 }, { -858, 10, -4 }, { 9396, 10, -4 }, { 1771, 10, -3 }, { 32679, 10, -4 }, { 6685, 10, -4 }, { -19394, 10, -4 }, { 10204, 10, -4 }, { 1236, 10, -3 }, { -138, 10, -4 }, { -5901, 10, -4 }, { -21108, 10, -4 }, { -11891, 10, -4 }, { 5044, 10, -4 }, { -16642, 10, -4 }, { -412, 10, -4 }, { -25886, 10, -4 }, { -2774, 10, -3 }, { -22725, 10, -4 }, { -10555, 10, -4 }, { 16202, 10, -4 }, { 2765, 10, -4 }, { -20069, 10, -4 }, { -25001, 10, -4 }, { -20581, 10, -4 }, { 13753, 10, -4 }, { -3521, 10, -4 }, { 8536, 10, -4 }, { 9186, 10, -4 }, { -7784, 10, -4 }, { -293, 10, -4 }, { 36162, 10, -4 }, { 36097, 10, -4 }, { 36805, 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 "0000246C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 930983, 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 { 35619, 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 { "10 15 18335413604398500664", "11370993 144 18337392613279357477", "11552529 35 17488171785115563655", "11578080 2 17243840274597357934", "11595378 159 16917077607285219971", "11796584 16 16588017996481016938", "12107183 9 17624980430429190033", "12403259 118 18259988171399757237", "12403814 3 18113610197052256645", "12422481 6 18338507561320210586", "12553582 1 18341908406018428524", "12596602 18 17489314100540100059", "12633257 1 18341618173566172442", "12788726 201 16845574162791780888", "13140716 1 18054790851619196440", "13224815 77 18335426776350768060", "13583140 156 17604133878945169676", "13631057 29 17630029684673280823", "13675066 3 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24 18271796917554740006", "3633792 109 18059565837935748477", "392239 28 18201993370147038920", "460360 51 18198076797553517313", "465052 167 17749385971630982872", "5081480 168 16843070540719464108", "5104073 3 18338238146237153843", "59755656 215 18412543177003478230", "602551 16 16588031233433177050", "7495541 125 16588030147291624044", "7808743 9 15195289719989997411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55462, 10, -2 }, { 1246, 10, -2 }, { 249, 10, -2 }, { 181, 10, -2 }, { 308, 10, -2 }, { 106, 10, -2 }, { -1, 10, 0 }, { -135, 10, -2 }, { -564, 10, -2 }, { 178, 10, -2 }, { 35, 10, -2 }, { -214, 10, -2 }, { 5, 10, -2 }, { 116, 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 { 1190183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.14", "10 0.34", "14 0.14", "17 -0.29", "18 -0.14", "2 -0.43", "20 0.45", "22 0.14", "23 0.06", "24 -0.14", "25 0.06", "26 0.49", "27 0.66", "28 0.06", "3 -0.57", "4 -0.57", "43 0.15", "5 -0.57", "51 0.15", "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 { 44, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 10 12 15 rings", "6 14 18 19 23 24 26 rings", "6 6 7 8 9 11 13 rings", "6 8 9 14 17 18 22 rings" } } }, count { heavy-atom 28, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }