PC-Compounds ::= { { id { id cid 51360528 }, 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, 69 }, element { s, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38 }, aid2 { 2, 3, 6, 12, 14, 31, 38, 11, 15, 13, 14, 17, 10, 22, 27, 10, 19, 14, 16, 39, 13, 40, 41, 42, 43, 18, 44, 45, 46, 47, 48, 19, 49, 50, 20, 21, 22, 24, 51, 25, 52, 53, 24, 25, 26, 54, 55, 28, 29, 31, 56, 57, 30, 34, 33, 58, 32, 59, 35, 33, 36, 60, 61, 62, 63, 37, 64, 65, 66, 67, 38, 68, 69 }, order { double, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 16, below 39, parity any, 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, 68, 69 }, conformers { { x { { -1596, 10, -3 }, { -6567, 10, -4 }, { -17585, 10, -4 }, { -33419, 10, -4 }, { -9883, 10, -4 }, { -12771, 10, -4 }, { -42328, 10, -4 }, { -40602, 10, -4 }, { -53907, 10, -4 }, { -48726, 10, -4 }, { -21504, 10, -4 }, { -32001, 10, -4 }, { -42585, 10, -4 }, { -32907, 10, -4 }, { -8365, 10, -4 }, { -13051, 10, -4 }, { -52813, 10, -4 }, { 6547, 10, -4 }, { -48881, 10, -4 }, { 14779, 10, -4 }, { 12152, 10, -4 }, { -40356, 10, -4 }, { 34224, 10, -4 }, { 28617, 10, -4 }, { 25991, 10, -4 }, { 48581, 10, -4 }, { -33458, 10, -4 }, { 54982, 10, -4 }, { 56034, 10, -4 }, { 68836, 10, -4 }, { -18918, 10, -4 }, { 76286, 10, -4 }, { 69885, 10, -4 }, { 47326, 10, -4 }, { -12516, 10, -4 }, { 91097, 10, -4 }, { 1342, 10, -4 }, { 2422, 10, -4 }, { -25687, 10, -4 }, { -30791, 10, -4 }, { -34868, 10, -4 }, { -4159, 10, -3 }, { -52464, 10, -4 }, { -11306, 10, -4 }, { -13464, 10, -4 }, { -19018, 10, -4 }, { -4388, 10, -4 }, { -9445, 10, -4 }, { -62107, 10, -4 }, { -54937, 10, -4 }, { 10634, 10, -4 }, { 5883, 10, -4 }, { -34426, 10, -4 }, { 34891, 10, -4 }, { 30194, 10, -4 }, { -38415, 10, -4 }, { -34429, 10, -4 }, { 51215, 10, -4 }, { 73884, 10, -4 }, { 75576, 10, -4 }, { 53919, 10, -4 }, { 42085, 10, -4 }, { 40103, 10, -4 }, { -17221, 10, -4 }, { 95945, 10, -4 }, { 95249, 10, -4 }, { 93688, 10, -4 }, { 9523, 10, -4 }, { 10782, 10, -4 } }, y { { 25659, 10, -4 }, { 18128, 10, -4 }, { 39915, 10, -4 }, { 15909, 10, -4 }, { -40627, 10, -4 }, { 22751, 10, -4 }, { 17543, 10, -4 }, { -25837, 10, -4 }, { -11835, 10, -4 }, { -24022, 10, -4 }, { 29693, 10, -4 }, { 17994, 10, -4 }, { 23693, 10, -4 }, { 20499, 10, -4 }, { 9016, 10, -4 }, { 34314, 10, -4 }, { 7794, 10, -4 }, { 7378, 10, -4 }, { -6113, 10, -4 }, { 12732, 10, -4 }, { 507, 10, -4 }, { -14896, 10, -4 }, { 4343, 10, -4 }, { 11213, 10, -4 }, { -1011, 10, -4 }, { 2765, 10, -4 }, { -38227, 10, -4 }, { -8244, 10, -4 }, { 12478, 10, -4 }, { -954, 10, -3 }, { -37344, 10, -4 }, { 175, 10, -4 }, { 11183, 10, -4 }, { -18852, 10, -4 }, { -33798, 10, -4 }, { -1206, 10, -4 }, { -34973, 10, -4 }, { -39158, 10, -4 }, { 38817, 10, -4 }, { 7183, 10, -4 }, { 2001, 10, -3 }, { 34533, 10, -4 }, { 21966, 10, -4 }, { 6443, 10, -4 }, { 1602, 10, -4 }, { 40663, 10, -4 }, { 40111, 10, -4 }, { 25938, 10, -4 }, { 10824, 10, -4 }, { 77, 10, -2 }, { 18018, 10, -4 }, { -3815, 10, -4 }, { -14332, 10, -4 }, { 15424, 10, -4 }, { -6425, 10, -4 }, { -45949, 10, -4 }, { -41093, 10, -4 }, { 21126, 10, -4 }, { -18108, 10, -4 }, { 18809, 10, -4 }, { -2674, 10, -3 }, { -14645, 10, -4 }, { -2367, 10, -3 }, { -30732, 10, -4 }, { 8575, 10, -4 }, { -6029, 10, -4 }, { -7207, 10, -4 }, { -33013, 10, -4 }, { -41407, 10, -4 } }, z { { 166, 10, -2 }, { 24701, 10, -4 }, { 1878, 10, -3 }, { -25544, 10, -4 }, { -8363, 10, -4 }, { -32, 10, -4 }, { -4197, 10, -4 }, { -939, 10, -4 }, { 8532, 10, -4 }, { 96, 10, -2 }, { -10003, 10, -4 }, { 18466, 10, -4 }, { 9132, 10, -4 }, { -141, 10, -2 }, { -3733, 10, -4 }, { -21868, 10, -4 }, { -6951, 10, -4 }, { -2807, 10, -4 }, { -2823, 10, -4 }, { -12715, 10, -4 }, { 796, 10, -3 }, { -9028, 10, -4 }, { -1086, 10, -4 }, { -11854, 10, -4 }, { 882, 10, -3 }, { -195, 10, -4 }, { -2679, 10, -4 }, { -5886, 10, -4 }, { 6491, 10, -4 }, { -4894, 10, -4 }, { 1243, 10, -4 }, { 179, 10, -3 }, { 7483, 10, -4 }, { -13126, 10, -4 }, { 1289, 10, -3 }, { 2855, 10, -4 }, { 10271, 10, -4 }, { -2789, 10, -4 }, { -5645, 10, -4 }, { 17382, 10, -4 }, { 28852, 10, -4 }, { 8035, 10, -4 }, { 13553, 10, -4 }, { -1397, 10, -3 }, { 2532, 10, -4 }, { -28513, 10, -4 }, { -18511, 10, -4 }, { -27911, 10, -4 }, { -2004, 10, -4 }, { -1771, 10, -3 }, { -21225, 10, -4 }, { 15705, 10, -4 }, { -18047, 10, -4 }, { -19675, 10, -4 }, { 17263, 10, -4 }, { 3314, 10, -4 }, { -13214, 10, -4 }, { 10994, 10, -4 }, { -9295, 10, -4 }, { 12734, 10, -4 }, { -16919, 10, -4 }, { -21768, 10, -4 }, { -6455, 10, -4 }, { 22122, 10, -4 }, { 3752, 10, -4 }, { -606, 10, -3 }, { 11634, 10, -4 }, { 17051, 10, -4 }, { -9248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB31000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837985, 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 { 45694, 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 { "10305334 12 17774735147600915297", "10462674 296 17481975049493674518", "10670039 82 18335975450044614899", "10815517 723 18259702324404503430", "11135926 11 18335700495418466821", "11434127 23 18201716194126928948", "12104220 1 18342738499128185168", "12128747 34 18059579053639899342", "12522641 33 18044644310344614061", "13383665 225 17969793067988133236", "14117953 113 18333446543831259789", "14394314 77 18343027658165268881", "14725015 67 18195244649686615683", "15021287 119 17095244743783174222", "15297060 5 18272373049211322523", "15351339 4 18334844013851257203", "15439362 3 17541085481538683965", "15461852 350 18113340796014598220", "16112460 7 18336826386625072946", "17627616 140 18116430336777135250", "19311894 1 18045218503457169250", "19611394 137 18131350860685969840", "19958102 18 18337671919213454302", "21033648 29 18265037060692914168", "244849 19 17560221635912584554", "3383291 50 18262521519178899219", "354706 35 18045192996352195791", "4073 2 18272655611088720710", "469060 322 18188221956981205497", "50150288 127 16771837533305232715", "5085150 59 18341885273952793842", "70634741 139 18336828701601674884", "7226269 152 18343020029406532323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73749, 10, -2 }, { 1698, 10, -2 }, { 531, 10, -2 }, { 174, 10, -2 }, { 3685, 10, -2 }, { 421, 10, -2 }, { -8, 10, -2 }, { 45, 10, -2 }, { -16, 10, -2 }, { -759, 10, -2 }, { -26, 10, -2 }, { -14, 10, -1 }, { -144, 10, -2 }, { 73, 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 { 1579786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 183, 90, 145, 99, 67, 41, 199, 81, 73, 189, 162, 141, 191, 215, 207, 104, 120, 192, 177, 184, 62, 194, 23, 158, 160, 125, 182, 159, 151, 135, 113, 201, 186, 165, 185, 108, 166, 111, 154, 213, 157, 178, 197, 37, 31, 188, 46, 34, 132, 64, 206, 79, 72, 94, 32, 80, 133, 140, 208, 112, 170, 84, 193, 16, 3, 198, 218, 6, 123, 2, 173, 101, 168, 155, 105, 19, 131, 44, 176, 119, 147, 96, 35, 56, 209, 221, 30, 127, 220, 102, 39, 121, 124, 65, 190, 217, 161, 175, 75, 47, 181, 4, 110, 205, 169, 212, 89, 130, 50, 54, 36, 26, 200, 134, 174, 38, 214, 58, 204, 148, 202, 139, 17, 137, 9, 122, 117, 55, 167, 149, 14, 15, 153, 216, 74, 95, 40, 83, 109, 164, 179, 12, 172, 146, 48, 53, 88, 106, 28, 76, 33, 87, 195, 66, 171, 68, 98, 11, 49, 116, 70, 22, 143, 13, 203, 129, 60, 138, 51, 114, 142, 103, 115, 43, 24, 86, 82, 57, 211, 5, 85, 144, 78, 93, 69, 100, 126, 163, 8, 91, 42, 61, 77, 18, 152, 27, 187, 107, 45, 128, 156, 210, 21, 52, 136, 29, 63, 97, 219, 180, 92, 20, 150, 196, 118, 10, 25, 7, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.33", "10 -0.42", "11 0.42", "12 0.11", "13 0.3", "14 0.57", "15 0.5", "17 0.48", "18 -0.14", "19 0.05", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.3", "24 -0.15", "25 -0.15", "27 0.44", "28 -0.14", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.04", "32 -0.14", "33 -0.15", "34 0.14", "35 -0.15", "36 0.14", "37 -0.15", "38 -0.01", "4 -0.57", "5 -0.28", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 0.31", "9 -0.23" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 31 35 37 38 rings", "5 8 9 10 19 22 rings", "6 18 20 21 23 24 25 rings", "6 26 28 29 30 32 33 rings", "7 1 6 7 11 12 13 14 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }