PC-Compounds ::= { { id { id cid 5281127 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 16, 33, 34, 15, 35, 36, 12, 13, 37, 38, 14, 39, 40, 17, 41, 42, 18, 43, 44, 17, 45, 20, 46, 47, 48, 19, 49, 50, 51, 52, 53 }, order { single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 45, right 17, rtop 48, rbottom 13, 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, 51, 52, 53, 54 }, conformers { { x { { -8096, 10, -3 }, { -81581, 10, -4 }, { -17432, 10, -4 }, { -10912, 10, -4 }, { -32073, 10, -4 }, { 3826, 10, -4 }, { -39046, 10, -4 }, { 11072, 10, -4 }, { -53778, 10, -4 }, { 25548, 10, -4 }, { 47705, 10, -4 }, { 57419, 10, -4 }, { 51564, 10, -4 }, { 53776, 10, -4 }, { 34893, 10, -4 }, { -60547, 10, -4 }, { 42218, 10, -4 }, { 63681, 10, -4 }, { 59908, 10, -4 }, { -75281, 10, -4 }, { -1683, 10, -3 }, { -1195, 10, -3 }, { -1625, 10, -3 }, { -11707, 10, -4 }, { -37537, 10, -4 }, { -3264, 10, -3 }, { 8994, 10, -4 }, { 4542, 10, -4 }, { -33699, 10, -4 }, { -38358, 10, -4 }, { 1084, 10, -3 }, { 5476, 10, -4 }, { -59123, 10, -4 }, { -54551, 10, -4 }, { 29322, 10, -4 }, { 25695, 10, -4 }, { 37518, 10, -4 }, { 47656, 10, -4 }, { 67622, 10, -4 }, { 5732, 10, -3 }, { 61732, 10, -4 }, { 5162, 10, -3 }, { 43652, 10, -4 }, { 53666, 10, -4 }, { 35703, 10, -4 }, { -55654, 10, -4 }, { -59591, 10, -4 }, { 41497, 10, -4 }, { 73774, 10, -4 }, { 63972, 10, -4 }, { 49991, 10, -4 }, { 67128, 10, -4 }, { 59821, 10, -4 }, { -9054, 10, -3 } }, y { { -27586, 10, -4 }, { -7174, 10, -4 }, { 11824, 10, -4 }, { 249, 10, -2 }, { 11097, 10, -4 }, { 25453, 10, -4 }, { -1902, 10, -4 }, { 38186, 10, -4 }, { -2493, 10, -4 }, { 39464, 10, -4 }, { -4164, 10, -4 }, { -14603, 10, -4 }, { 9936, 10, -4 }, { -28678, 10, -4 }, { 29188, 10, -4 }, { -15495, 10, -4 }, { 20211, 10, -4 }, { -39058, 10, -4 }, { -53107, 10, -4 }, { -15997, 10, -4 }, { 11028, 10, -4 }, { 3296, 10, -4 }, { 33433, 10, -4 }, { 2579, 10, -3 }, { 19601, 10, -4 }, { 12124, 10, -4 }, { 16706, 10, -4 }, { 24661, 10, -4 }, { -10407, 10, -4 }, { -3022, 10, -4 }, { 38748, 10, -4 }, { 46883, 10, -4 }, { 6052, 10, -4 }, { -1452, 10, -4 }, { 49361, 10, -4 }, { 39121, 10, -4 }, { -6477, 10, -4 }, { -4687, 10, -4 }, { -12184, 10, -4 }, { -14271, 10, -4 }, { 12253, 10, -4 }, { 10458, 10, -4 }, { -31181, 10, -4 }, { -28962, 10, -4 }, { 2918, 10, -3 }, { -23995, 10, -4 }, { -16631, 10, -4 }, { 20322, 10, -4 }, { -36735, 10, -4 }, { -38706, 10, -4 }, { -55863, 10, -4 }, { -60366, 10, -4 }, { -53892, 10, -4 }, { -2794, 10, -3 } }, z { { 3603, 10, -4 }, { -6315, 10, -4 }, { 2816, 10, -4 }, { -1783, 10, -4 }, { -158, 10, -3 }, { 2288, 10, -4 }, { 2551, 10, -4 }, { -2248, 10, -4 }, { -1637, 10, -4 }, { 2644, 10, -4 }, { 2563, 10, -4 }, { -2981, 10, -4 }, { -193, 10, -3 }, { 1769, 10, -4 }, { -3016, 10, -4 }, { 2739, 10, -4 }, { 3755, 10, -4 }, { -3501, 10, -4 }, { 92, 10, -3 }, { -655, 10, -4 }, { 13736, 10, -4 }, { -1365, 10, -4 }, { 2567, 10, -4 }, { -12684, 10, -4 }, { 2685, 10, -4 }, { -12488, 10, -4 }, { -1847, 10, -4 }, { 13208, 10, -4 }, { -1856, 10, -4 }, { 13442, 10, -4 }, { -13205, 10, -4 }, { 1424, 10, -4 }, { 2699, 10, -4 }, { -12531, 10, -4 }, { -204, 10, -4 }, { 13606, 10, -4 }, { -799, 10, -4 }, { 13525, 10, -4 }, { 236, 10, -4 }, { -13944, 10, -4 }, { 1459, 10, -4 }, { -12883, 10, -4 }, { -1629, 10, -4 }, { 12733, 10, -4 }, { -13874, 10, -4 }, { -2146, 10, -4 }, { 13597, 10, -4 }, { 1462, 10, -3 }, { 9, 10, -3 }, { -14454, 10, -4 }, { -2805, 10, -4 }, { -295, 10, -3 }, { 11838, 10, -4 }, { 1523, 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 "0050956700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -2222, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30517, 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 { "10066227 49 18411135883914330791", "10319688 140 18337113458086692252", "11197282 1 18337674122916564802", "11409948 35 18411415129929537415", "11409948 41 18197762484064113839", "11463208 1 18117288158433333603", "117089 54 18339929191179724494", "11761917 116 18195255417470515726", "13533116 47 18270400632435728065", "13911852 28 18411138013416587484", "13989917 61 18337955700561579698", "14919807 6 17822557323851310805", "15152005 1 18268430136064195630", "15475509 35 18130783512222158144", "16728300 4 18201719531543351453", "17492 89 18338797802515609096", "20165401 70 18342454898026696639", "20771845 140 16487263196550857631", "20843269 155 17974564694706485122", "23523788 1 18124001643598576384", "23524908 199 18337941377863136069", "2835820 82 18410294726927063243", "3014965 18 18338795736525589589", "5047190 2 18129086995666007455", "57634706 306 10519715458199055585", "6441014 3 18051130285991318770", "7970288 3 18338796690055314702", "9980921 52 17987212561027364311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 2485, 10, -2 }, { 697, 10, -2 }, { 68, 10, -2 }, { 388, 10, -1 }, { 36, 10, -1 }, { 0, 10, 0 }, { 3687, 10, -2 }, { -11, 10, -1 }, { -1445, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 732146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 253, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 5, 20, 60, 70, 53, 4, 22, 72, 81, 13, 50, 46, 77, 17, 75, 78, 27, 61, 28, 79, 54, 38, 41, 37, 74, 7, 43, 55, 69, 31, 66, 14, 8, 47, 23, 6, 19, 65, 34, 12, 83, 15, 11, 33, 56, 45, 29, 35, 16, 26, 71, 36, 82, 58, 21, 30, 32, 24, 64, 63, 68, 49, 48, 52, 3, 9, 10, 44, 39, 25, 51, 2, 62, 18, 67, 80, 76, 59, 57, 40, 73, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "10 0.14", "13 0.14", "15 -0.29", "16 0.06", "17 -0.29", "2 -0.57", "20 0.66", "45 0.15", "48 0.15", "54 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "3 1 2 20 anion", "3 11 13 17 hydrophobe", "3 12 14 18 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }