PC-Compounds ::= { { id { id cid 193876 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 15, 16, 16, 18, 12, 45, 13, 47, 14, 48, 20, 21, 17, 53, 23, 57, 27, 58, 24, 35, 67, 13, 14, 38, 15, 39, 16, 40, 17, 41, 42, 43, 44, 19, 25, 20, 26, 22, 23, 28, 46, 24, 27, 24, 49, 27, 50, 29, 51, 52, 30, 31, 32, 54, 33, 55, 34, 56, 36, 37, 35, 59, 35, 60, 61, 62, 63, 64, 65, 66 }, order { 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, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 23, bottom 28, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 8, top 24, bottom 21, below 49, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 33491, 10, -4 }, { 25655, 10, -4 }, { 69631, 10, -4 }, { 67016, 10, -4 }, { 52287, 10, -4 }, { -20386, 10, -4 }, { 28136, 10, -4 }, { -44318, 10, -4 }, { 4254, 10, -4 }, { -20956, 10, -4 }, { -74927, 10, -4 }, { 60359, 10, -4 }, { 56056, 10, -4 }, { 48373, 10, -4 }, { 4427, 10, -3 }, { 36892, 10, -4 }, { 39044, 10, -4 }, { 14303, 10, -4 }, { 242, 10, -3 }, { -9121, 10, -4 }, { -32618, 10, -4 }, { -8631, 10, -4 }, { -32408, 10, -4 }, { -20728, 10, -4 }, { 14701, 10, -4 }, { 2113, 10, -4 }, { 3247, 10, -4 }, { -4395, 10, -3 }, { 5348, 10, -4 }, { -44718, 10, -4 }, { -53549, 10, -4 }, { -2485, 10, -4 }, { -55137, 10, -4 }, { -63966, 10, -4 }, { -64762, 10, -4 }, { -16324, 10, -4 }, { 139, 10, -3 }, { 65728, 10, -4 }, { 53388, 10, -4 }, { 45045, 10, -4 }, { 47158, 10, -4 }, { 39865, 10, -4 }, { 46707, 10, -4 }, { 35428, 10, -4 }, { 77045, 10, -4 }, { -33809, 10, -4 }, { 69405, 10, -4 }, { 55292, 10, -4 }, { -31173, 10, -4 }, { 23852, 10, -4 }, { 9577, 10, -4 }, { -7278, 10, -4 }, { 21402, 10, -4 }, { 15318, 10, -4 }, { -3725, 10, -3 }, { -53065, 10, -4 }, { -45553, 10, -4 }, { -426, 10, -3 }, { -55682, 10, -4 }, { -714, 10, -2 }, { -2006, 10, -3 }, { -23505, 10, -4 }, { -16677, 10, -4 }, { 11564, 10, -4 }, { 984, 10, -4 }, { -5393, 10, -4 }, { -80641, 10, -4 } }, y { { 3285, 10, -4 }, { -5979, 10, -4 }, { 1271, 10, -3 }, { 12252, 10, -4 }, { -7707, 10, -4 }, { -1979, 10, -4 }, { 529, 10, -3 }, { -26488, 10, -4 }, { -42652, 10, -4 }, { -39916, 10, -4 }, { 28083, 10, -4 }, { 4393, 10, -4 }, { 11743, 10, -4 }, { 1435, 10, -4 }, { 4614, 10, -4 }, { -485, 10, -3 }, { 12394, 10, -4 }, { -11366, 10, -4 }, { -4064, 10, -4 }, { -9765, 10, -4 }, { -944, 10, -3 }, { -22674, 10, -4 }, { -18825, 10, -4 }, { -28336, 10, -4 }, { -24337, 10, -4 }, { 9843, 10, -4 }, { -30026, 10, -4 }, { 609, 10, -4 }, { 20311, 10, -4 }, { 9266, 10, -4 }, { 1148, 10, -4 }, { 30355, 10, -4 }, { 18507, 10, -4 }, { 10388, 10, -4 }, { 19068, 10, -4 }, { 32227, 10, -4 }, { 40484, 10, -4 }, { -4857, 10, -4 }, { 22084, 10, -4 }, { 10595, 10, -4 }, { -5412, 10, -4 }, { -14848, 10, -4 }, { 13551, 10, -4 }, { 22314, 10, -4 }, { 14515, 10, -4 }, { -15238, 10, -4 }, { 312, 10, -3 }, { -15913, 10, -4 }, { -13584, 10, -4 }, { -3019, 10, -3 }, { 10815, 10, -4 }, { 11537, 10, -4 }, { 4318, 10, -4 }, { 19699, 10, -4 }, { 9066, 10, -4 }, { -5549, 10, -4 }, { -30694, 10, -4 }, { -45603, 10, -4 }, { 25264, 10, -4 }, { 10724, 10, -4 }, { 24149, 10, -4 }, { 3326, 10, -3 }, { 41438, 10, -4 }, { 38784, 10, -4 }, { 50593, 10, -4 }, { 3995, 10, -3 }, { 27077, 10, -4 } }, z { { 4552, 10, -4 }, { -15377, 10, -4 }, { -12527, 10, -4 }, { 16257, 10, -4 }, { -24789, 10, -4 }, { -4348, 10, -4 }, { 3144, 10, -3 }, { 9178, 10, -4 }, { 5649, 10, -4 }, { 11293, 10, -4 }, { -56, 10, -4 }, { -5534, 10, -4 }, { 7161, 10, -4 }, { -14549, 10, -4 }, { 13834, 10, -4 }, { -665, 10, -3 }, { 25869, 10, -4 }, { -10053, 10, -4 }, { -9696, 10, -4 }, { -4299, 10, -4 }, { -3341, 10, -4 }, { 1013, 10, -4 }, { 8737, 10, -4 }, { 7298, 10, -4 }, { -4941, 10, -4 }, { -15231, 10, -4 }, { 635, 10, -4 }, { -246, 10, -3 }, { -4877, 10, -4 }, { 843, 10, -3 }, { -1254, 10, -3 }, { -505, 10, -4 }, { 9241, 10, -4 }, { -11732, 10, -4 }, { -84, 10, -3 }, { -6135, 10, -4 }, { 9892, 10, -4 }, { -3094, 10, -4 }, { 4657, 10, -4 }, { -19575, 10, -4 }, { 17276, 10, -4 }, { -3224, 10, -4 }, { 33586, 10, -4 }, { 22962, 10, -4 }, { -6496, 10, -4 }, { -12615, 10, -4 }, { 18595, 10, -4 }, { -20522, 10, -4 }, { 18275, 10, -4 }, { -5351, 10, -4 }, { -23233, 10, -4 }, { -20548, 10, -4 }, { 24488, 10, -4 }, { -592, 10, -4 }, { 16317, 10, -4 }, { -21083, 10, -4 }, { 498, 10, -4 }, { 9216, 10, -4 }, { 17733, 10, -4 }, { -19651, 10, -4 }, { -12406, 10, -4 }, { 208, 10, -3 }, { -12053, 10, -4 }, { 13569, 10, -4 }, { 5714, 10, -4 }, { 18467, 10, -4 }, { -7863, 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 "0002F55400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1076242, 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 { 106681, 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 { "10006869 2 18268985380322827055", "10439779 11 18335695083490992755", "10675989 125 17612023786267613013", "10906281 52 18337402577492760221", "11646440 116 18341907298486461417", "12236239 1 17240479256498210470", "12422481 6 17385994023511930103", "12788726 201 18338237063821381968", "12838862 33 18335691708032067077", "13140716 1 18336551633087219765", "13402501 40 18202561791741270792", "13726171 33 17970370288872907580", "14040221 15 15481236496701952697", "14394314 77 18268156366659506385", "14466204 15 18335139821402144795", "14725015 67 17972605665222516827", "14840074 17 17967810539830096273", "15001296 14 18188494700047563964", "15324884 4 17843147997873652310", "15361156 5 18200876283371195540", "15629462 23 16482775883571354678", "20511986 3 18058717006675489621", "20554085 129 18411128122206826515", "20642791 178 18042140893327686965", "21033648 29 18059851822232650018", "21298829 104 18269276773350468181", "23516275 100 17845069922107665976", "23559900 14 18338252496145519774", "3383291 50 18337673122405852715", "350125 39 18264491685665955862", "392239 28 18126002663612435041", "4144715 1 18191030212599726026", "6086070 43 17703785942598032762", "7226269 152 18334579035959396581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69688, 10, -2 }, { 1595, 10, -2 }, { 433, 10, -2 }, { 184, 10, -2 }, { 49, 10, -2 }, { 133, 10, -2 }, { 66, 10, -2 }, { -1015, 10, -2 }, { -7, 10, -1 }, { 348, 10, -2 }, { 139, 10, -2 }, { -263, 10, -2 }, { -32, 10, -2 }, { 174, 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 { 1503257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 38, 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 { 1, 179, 89, 26, 93, 155, 76, 44, 20, 70, 142, 137, 101, 56, 95, 161, 131, 176, 75, 23, 148, 124, 66, 72, 109, 118, 37, 169, 55, 178, 187, 54, 120, 165, 186, 85, 69, 104, 17, 122, 45, 181, 40, 154, 11, 135, 174, 46, 112, 156, 159, 7, 132, 182, 19, 123, 117, 140, 27, 14, 139, 151, 12, 47, 125, 91, 39, 136, 88, 16, 53, 147, 65, 98, 152, 30, 110, 177, 168, 138, 129, 24, 10, 145, 100, 158, 133, 108, 172, 149, 128, 51, 4, 143, 107, 103, 116, 82, 84, 73, 180, 50, 36, 61, 146, 170, 25, 114, 74, 171, 94, 62, 21, 106, 167, 111, 18, 130, 67, 32, 81, 2, 80, 99, 77, 58, 34, 119, 92, 64, 49, 164, 8, 87, 150, 79, 141, 3, 31, 68, 153, 134, 71, 173, 115, 9, 48, 183, 97, 29, 175, 5, 163, 102, 166, 121, 78, 52, 33, 189, 6, 184, 105, 15, 162, 185, 83, 157, 41, 113, 38, 160, 60, 22, 42, 96, 63, 127, 43, 144, 35, 90, 57, 86, 59, 13, 188, 126, 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 { "50", "1 -0.56", "10 -0.57", "11 -0.53", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.08", "19 -0.14", "2 -0.36", "20 0.08", "21 0.42", "22 0.09", "23 0.34", "24 0.42", "25 -0.15", "26 0.28", "27 0.08", "28 -0.14", "29 -0.29", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.28", "33 -0.15", "34 -0.15", "35 0.08", "36 0.14", "37 0.14", "4 -0.68", "45 0.4", "47 0.4", "48 0.4", "5 -0.68", "50 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.45", "59 0.15", "6 -0.36", "60 0.15", "67 0.45", "7 -0.68", "8 -0.68", "9 -0.53" } }, { 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 { 78, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 donor", "3 32 36 37 hydrophobe", "6 1 12 13 14 15 16 rings", "6 18 19 20 22 25 27 rings", "6 28 30 31 33 34 35 rings", "6 6 20 21 22 23 24 rings" } } }, count { heavy-atom 37, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 120 } } }