PC-Compounds ::= { { id { id cid 54680453 }, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 14, 25, 13, 49, 15, 17, 19, 21, 51, 23, 56, 25, 10, 12, 14, 37, 13, 16, 38, 12, 15, 17, 18, 19, 39, 15, 20, 21, 22, 17, 23, 40, 41, 42, 26, 43, 44, 45, 24, 46, 47, 48, 27, 25, 28, 29, 50, 30, 52, 53, 54, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 15, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 21, below 22, parity clockwise, type tetrahedral }, planar { left 16, ltop 10, lbottom 17, right 23, rtop 7, rbottom 27, parity same, type planar }, planar { left 26, ltop 19, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 27, ltop 23, lbottom 52, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 5832, 10, -4 }, { 2673, 10, -4 }, { -8094, 10, -4 }, { 9461, 10, -4 }, { -26146, 10, -4 }, { -1779, 10, -3 }, { 33192, 10, -4 }, { -1903, 10, -4 }, { -1184, 10, -4 }, { 11834, 10, -4 }, { -59, 10, -2 }, { -11288, 10, -4 }, { 8307, 10, -4 }, { 1673, 10, -4 }, { -2486, 10, -4 }, { 17241, 10, -4 }, { 7252, 10, -4 }, { -15616, 10, -4 }, { -24732, 10, -4 }, { 20357, 10, -4 }, { -10531, 10, -4 }, { 12893, 10, -4 }, { 29258, 10, -4 }, { -13353, 10, -4 }, { -2803, 10, -4 }, { -36046, 10, -4 }, { 39052, 10, -4 }, { -24387, 10, -4 }, { -48374, 10, -4 }, { 51276, 10, -4 }, { -59678, 10, -4 }, { 60583, 10, -4 }, { -7206, 10, -3 }, { 72801, 10, -4 }, { -83809, 10, -4 }, { 82499, 10, -4 }, { -5516, 10, -4 }, { 1874, 10, -3 }, { -12688, 10, -4 }, { -11142, 10, -4 }, { -18306, 10, -4 }, { -24851, 10, -4 }, { 28268, 10, -4 }, { 17607, 10, -4 }, { 24489, 10, -4 }, { 22804, 10, -4 }, { 12889, 10, -4 }, { 11715, 10, -4 }, { 748, 10, -4 }, { -34037, 10, -4 }, { -25391, 10, -4 }, { 36664, 10, -4 }, { -30154, 10, -4 }, { -31331, 10, -4 }, { -20391, 10, -4 }, { 26112, 10, -4 }, { -5027, 10, -3 }, { 54545, 10, -4 }, { -57855, 10, -4 }, { 57358, 10, -4 }, { -73985, 10, -4 }, { 76136, 10, -4 }, { -91531, 10, -4 }, { -88048, 10, -4 }, { -81151, 10, -4 }, { 78493, 10, -4 }, { 85047, 10, -4 }, { 91688, 10, -4 } }, y { { -16413, 10, -4 }, { 25883, 10, -4 }, { 40005, 10, -4 }, { 13878, 10, -4 }, { 17073, 10, -4 }, { -22149, 10, -4 }, { 3777, 10, -4 }, { -29589, 10, -4 }, { 1392, 10, -4 }, { 9978, 10, -4 }, { 18387, 10, -4 }, { 5921, 10, -4 }, { 24855, 10, -4 }, { -13637, 10, -4 }, { 2909, 10, -3 }, { 8907, 10, -4 }, { 13749, 10, -4 }, { 23661, 10, -4 }, { 8566, 10, -4 }, { 34226, 10, -4 }, { -21899, 10, -4 }, { -17828, 10, -4 }, { 4323, 10, -4 }, { -2879, 10, -3 }, { -25278, 10, -4 }, { 151, 10, -4 }, { -404, 10, -4 }, { -38165, 10, -4 }, { 1837, 10, -4 }, { -5125, 10, -4 }, { -6082, 10, -4 }, { -9681, 10, -4 }, { -4485, 10, -4 }, { -14404, 10, -4 }, { -12598, 10, -4 }, { -19134, 10, -4 }, { 3072, 10, -4 }, { 6857, 10, -4 }, { -1731, 10, -4 }, { 3192, 10, -3 }, { 15843, 10, -4 }, { 27487, 10, -4 }, { 30958, 10, -4 }, { 44394, 10, -4 }, { 34871, 10, -4 }, { -15613, 10, -4 }, { -28734, 10, -4 }, { -13484, 10, -4 }, { 35253, 10, -4 }, { -7214, 10, -4 }, { -28075, 10, -4 }, { 391, 10, -4 }, { -3459, 10, -3 }, { -39372, 10, -4 }, { -48057, 10, -4 }, { 7064, 10, -4 }, { 9329, 10, -4 }, { -5889, 10, -4 }, { -13649, 10, -4 }, { -9176, 10, -4 }, { 3054, 10, -4 }, { -14951, 10, -4 }, { -6037, 10, -4 }, { -17935, 10, -4 }, { -19971, 10, -4 }, { -18302, 10, -4 }, { -29621, 10, -4 }, { -13218, 10, -4 } }, z { { -5775, 10, -4 }, { 23772, 10, -4 }, { 1323, 10, -4 }, { -28438, 10, -4 }, { 1268, 10, -3 }, { 2068, 10, -3 }, { -23173, 10, -4 }, { -22954, 10, -4 }, { 8753, 10, -4 }, { 7812, 10, -4 }, { -9848, 10, -4 }, { -225, 10, -3 }, { 10756, 10, -4 }, { 771, 10, -3 }, { 716, 10, -4 }, { -63, 10, -2 }, { -16398, 10, -4 }, { -20388, 10, -4 }, { 3927, 10, -4 }, { 9931, 10, -4 }, { 9104, 10, -4 }, { 17148, 10, -4 }, { -9919, 10, -4 }, { -1952, 10, -4 }, { -11584, 10, -4 }, { -874, 10, -4 }, { -28, 10, -3 }, { -4961, 10, -4 }, { 4093, 10, -4 }, { -3226, 10, -4 }, { -228, 10, -4 }, { 6872, 10, -4 }, { 467, 10, -3 }, { 3992, 10, -4 }, { 289, 10, -4 }, { 14319, 10, -4 }, { 18717, 10, -4 }, { 1565, 10, -3 }, { -9928, 10, -4 }, { -26042, 10, -4 }, { -27579, 10, -4 }, { -15914, 10, -4 }, { 1677, 10, -3 }, { 12976, 10, -4 }, { -183, 10, -4 }, { 13293, 10, -4 }, { 18442, 10, -4 }, { 27133, 10, -4 }, { 25522, 10, -4 }, { -8573, 10, -4 }, { 19517, 10, -4 }, { 10261, 10, -4 }, { -13553, 10, -4 }, { 3393, 10, -4 }, { -7414, 10, -4 }, { -28917, 10, -4 }, { 11737, 10, -4 }, { -13566, 10, -4 }, { -7819, 10, -4 }, { 17241, 10, -4 }, { 12266, 10, -4 }, { -6344, 10, -4 }, { -3843, 10, -4 }, { 8849, 10, -4 }, { -7352, 10, -4 }, { 24472, 10, -4 }, { 12507, 10, -4 }, { 13784, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920146, 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 { 609, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 18407760326807159002", "10930396 42 18340186550199437850", "1100329 8 18339081604873626659", "11578080 2 17981611777159233380", "12035758 1 18273220810866897394", "12788726 201 18264509355013640572", "13140716 1 18335990881993302784", "14068700 675 18202563995275771921", "15131766 46 15695718256450543002", "15219462 58 16627418849907730105", "15439362 3 16597289942226879284", "15849732 13 18186518817121344846", "16728300 4 18045486527139341898", "16945 1 18041013816441581476", "17492 54 18043272269280791509", "20028762 73 17989492944053911343", "20691752 17 17679282316328117177", "21304304 249 18412825802403552879", "23419403 2 17344608552198084970", "24893992 56 17968101954437329067", "3178227 256 18339657723650367715", "3383291 50 18412824672917643650", "4340502 62 15410898452638803709", "57527295 17 17906178708198813511", "57527452 28 18261114054121533714", "58260988 393 15195298481971610619", "9896288 288 17984424040192939008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 1392, 10, -2 }, { 415, 10, -2 }, { 19, 10, -1 }, { 131, 10, -2 }, { 59, 10, -2 }, { -66, 10, -2 }, { -1083, 10, -2 }, { 397, 10, -2 }, { -36, 10, -2 }, { 13, 10, -2 }, { 83, 10, -2 }, { 36, 10, -2 }, { -65, 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 { 1488763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 13, 6, 10, 15, 2, 16, 17, 12, 11, 4, 5, 3, 7, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.43", "10 0.14", "11 0.12", "12 0.06", "13 0.34", "14 0.42", "15 0.45", "16 -0.12", "17 0.49", "19 0.49", "2 -0.68", "21 -0.06", "23 0.08", "24 -0.12", "25 0.71", "26 -0.14", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "49 0.4", "5 -0.57", "50 0.15", "51 0.45", "52 0.15", "56 0.45", "57 0.15", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "7 -0.53", "8 -0.57" } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 14 21 24 25 rings", "8 9 10 11 12 13 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 231 } } }