PC-Compound ::= { id { id cid 67927903 }, 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 }, element { s, o, n, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 24, 26, 57, 11, 31, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 25, 46, 23, 26, 23, 47, 27, 49, 24, 28, 29, 48, 50, 51, 52, 27, 53, 56, 30, 54, 55, 58, 59, 60, 61, 62, 63 }, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 24, top 28, bottom 29, below 48, parity clockwise, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 31386, 10, -4 }, { -35735, 10, -4 }, { 402, 10, -4 }, { 17194, 10, -4 }, { -31894, 10, -4 }, { 6575, 10, -4 }, { 9435, 10, -4 }, { -3451, 10, -4 }, { 2617, 10, -4 }, { -5879, 10, -4 }, { 10846, 10, -4 }, { -789, 10, -4 }, { 8774, 10, -4 }, { 31161, 10, -4 }, { 14061, 10, -4 }, { 38666, 10, -4 }, { -5141, 10, -4 }, { 38117, 10, -4 }, { -13425, 10, -4 }, { 5673, 10, -4 }, { 52504, 10, -4 }, { -50316, 10, -4 }, { -8016, 10, -4 }, { -45752, 10, -4 }, { 51862, 10, -4 }, { -27728, 10, -4 }, { 59069, 10, -4 }, { -49741, 10, -4 }, { -42248, 10, -4 }, { -58227, 10, -4 }, { -498, 10, -4 }, { 15062, 10, -4 }, { 1937, 10, -3 }, { 10566, 10, -4 }, { -12427, 10, -4 }, { 4616, 10, -4 }, { -3827, 10, -4 }, { 9924, 10, -4 }, { -3123, 10, -4 }, { -16453, 10, -4 }, { 17979, 10, -4 }, { -10848, 10, -4 }, { -105, 10, -4 }, { -318, 10, -4 }, { -9772, 10, -4 }, { 33266, 10, -4 }, { 9737, 10, -4 }, { -60778, 10, -4 }, { 5833, 10, -3 }, { -14237, 10, -4 }, { -46726, 10, -4 }, { -52188, 10, -4 }, { 56894, 10, -4 }, { -39376, 10, -4 }, { -53261, 10, -4 }, { 69754, 10, -4 }, { -25064, 10, -4 }, { -31769, 10, -4 }, { -42525, 10, -4 }, { -46407, 10, -4 }, { -58333, 10, -4 }, { -54296, 10, -4 }, { -68568, 10, -4 } }, y { { -30517, 10, -4 }, { -30797, 10, -4 }, { 30304, 10, -4 }, { -2862, 10, -4 }, { -9429, 10, -4 }, { 17599, 10, -4 }, { 39015, 10, -4 }, { 38079, 10, -4 }, { 52588, 10, -4 }, { 51961, 10, -4 }, { 9592, 10, -4 }, { 6097, 10, -4 }, { -14053, 10, -4 }, { -2561, 10, -4 }, { -27095, 10, -4 }, { -14465, 10, -4 }, { -12669, 10, -4 }, { 9535, 10, -4 }, { -23688, 10, -4 }, { -38152, 10, -4 }, { -14114, 10, -4 }, { 6315, 10, -4 }, { -36447, 10, -4 }, { -594, 10, -3 }, { 9825, 10, -4 }, { -21789, 10, -4 }, { -2011, 10, -4 }, { 4279, 10, -4 }, { 18756, 10, -4 }, { -7355, 10, -4 }, { 12051, 10, -4 }, { 19345, 10, -4 }, { 39593, 10, -4 }, { 36045, 10, -4 }, { 34091, 10, -4 }, { 38519, 10, -4 }, { 54304, 10, -4 }, { 60729, 10, -4 }, { 59795, 10, -4 }, { 53313, 10, -4 }, { 15199, 10, -4 }, { 8075, 10, -4 }, { -3488, 10, -4 }, { 1335, 10, -3 }, { -3042, 10, -4 }, { 19222, 10, -4 }, { -48239, 10, -4 }, { 8252, 10, -4 }, { -23296, 10, -4 }, { -45175, 10, -4 }, { -3821, 10, -4 }, { -14551, 10, -4 }, { 19328, 10, -4 }, { 2777, 10, -4 }, { 13423, 10, -4 }, { -184, 10, -3 }, { -2805, 10, -4 }, { 1793, 10, -3 }, { 20378, 10, -4 }, { 27683, 10, -4 }, { -7519, 10, -4 }, { -16977, 10, -4 }, { -6416, 10, -4 } }, z { { 3295, 10, -4 }, { -1418, 10, -4 }, { -528, 10, -4 }, { 3823, 10, -4 }, { -9562, 10, -4 }, { -4036, 10, -4 }, { 6987, 10, -4 }, { -12301, 10, -4 }, { 609, 10, -3 }, { -6565, 10, -4 }, { 8329, 10, -4 }, { 1758, 10, -3 }, { 1612, 10, -4 }, { 1399, 10, -4 }, { 928, 10, -4 }, { 695, 10, -4 }, { -354, 10, -4 }, { -767, 10, -4 }, { -2652, 10, -4 }, { -1339, 10, -4 }, { -1784, 10, -4 }, { -3663, 10, -4 }, { -3112, 10, -4 }, { -11722, 10, -4 }, { -3276, 10, -4 }, { -4485, 10, -4 }, { -3752, 10, -4 }, { 116, 10, -2 }, { -7549, 10, -4 }, { 16528, 10, -4 }, { -1026, 10, -3 }, { -10746, 10, -4 }, { 2366, 10, -4 }, { 17455, 10, -4 }, { -17131, 10, -4 }, { -19732, 10, -4 }, { 14793, 10, -4 }, { 5664, 10, -4 }, { -13696, 10, -4 }, { -4001, 10, -4 }, { 1449, 10, -3 }, { 13745, 10, -4 }, { 22846, 10, -4 }, { 25868, 10, -4 }, { -139, 10, -3 }, { -392, 10, -4 }, { -1756, 10, -4 }, { -639, 10, -3 }, { -2209, 10, -4 }, { -4893, 10, -4 }, { -22436, 10, -4 }, { -9678, 10, -4 }, { -4807, 10, -4 }, { 14858, 10, -4 }, { 16538, 10, -4 }, { -5666, 10, -4 }, { -1306, 10, -3 }, { -4478, 10, -4 }, { -18375, 10, -4 }, { -2753, 10, -4 }, { 27475, 10, -4 }, { 13159, 10, -4 }, { 13068, 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 "040C7F5F00000026" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1030935, 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 { 50776, 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 { "10439779 11 17980189005329282792", "10675989 125 18408882937117407174", "1100329 8 18340211906884661777", "12166972 35 18201155572383067067", "12788726 201 18261949627376756914", "13140716 1 18337093593419797762", "13590594 115 18409452492308965585", "14363568 33 18336271236126467585", "14466204 15 18338225072193336602", "14790565 3 18410294726641719926", "14849402 71 18194130831131698201", "14955137 171 18335717069227692195", "15081414 286 18341338833177853334", "15210252 30 18260827155033489172", "15274700 232 16539893162629493742", "15320467 1 18338513036976790981", "15439362 3 18122900095482106765", "15483637 11 17905889171800791125", "1601671 61 18412260649090100586", "16087824 20 18411422769959341401", "16112460 7 18271254931548193977", "19427546 62 17041197940198161212", "19591789 44 18339636733475466916", "19611394 137 18114477755267549923", "20642791 105 17978492158514201106", "21033648 29 17774430719744039906", "21285901 2 17988648450182763214", "21304303 64 18410018757670547555", "21792964 463 17531829995183777228", "21796203 349 18047509765688450057", "23559900 14 17979343493282223558", "3178227 256 18338251448283723499", "350125 39 18267588090730087315", "550186 83 17968919981722915408", "57307002 19 17982989427523593656", "57527358 35 15553298484380134745", "6287921 2 17541092499498881957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1085, 10, -2 }, { 658, 10, -2 }, { 111, 10, -2 }, { 222, 10, -2 }, { 763, 10, -2 }, { -25, 10, -2 }, { -35, 10, -1 }, { -7, 10, -2 }, { 84, 10, -2 }, { 62, 10, -2 }, { 113, 10, -2 }, { 33, 10, -2 }, { 14, 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 { 1260339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 38, 23, 73, 22, 74, 52, 9, 67, 66, 55, 7, 75, 51, 71, 63, 33, 20, 62, 17, 18, 47, 72, 11, 24, 70, 46, 13, 59, 48, 69, 32, 45, 19, 28, 64, 16, 6, 58, 54, 65, 30, 44, 68, 53, 39, 42, 43, 21, 34, 25, 3, 36, 60, 49, 26, 50, 8, 29, 56, 15, 27, 40, 37, 41, 1, 35, 31, 57, 2, 4, 14, 61, 10, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "49 0.15", "5 -0.73", "50 0.15", "53 0.15", "56 0.15", "57 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 23 rings", "6 14 16 18 21 25 27 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }