PC-Compounds ::= { { id { id cid 70012680 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 16, 13, 39, 14, 43, 15, 44, 22, 24, 14, 18, 19, 17, 23, 42, 19, 20, 19, 25, 47, 18, 27, 23, 27, 13, 14, 30, 15, 31, 32, 16, 33, 34, 35, 21, 22, 36, 20, 23, 24, 37, 38, 40, 41, 45, 46, 26, 48, 49, 28, 50, 51, 52, 29, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 6, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 33, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 22, bottom 21, below 36, 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 }, conformers { { x { { 21505, 10, -4 }, { 51354, 10, -4 }, { 27814, 10, -4 }, { 47446, 10, -4 }, { -63918, 10, -4 }, { 6655, 10, -4 }, { -38672, 10, -4 }, { -999, 10, -3 }, { 12395, 10, -4 }, { -5765, 10, -4 }, { -29556, 10, -4 }, { 28112, 10, -4 }, { 42327, 10, -4 }, { 20594, 10, -4 }, { 44928, 10, -4 }, { 31516, 10, -4 }, { -52221, 10, -4 }, { -4686, 10, -4 }, { 2958, 10, -4 }, { -14891, 10, -4 }, { -54623, 10, -4 }, { -62142, 10, -4 }, { -27721, 10, -4 }, { -57959, 10, -4 }, { 9763, 10, -4 }, { 22657, 10, -4 }, { -18625, 10, -4 }, { 29148, 10, -4 }, { 41596, 10, -4 }, { 28175, 10, -4 }, { 42776, 10, -4 }, { 19094, 10, -4 }, { 53345, 10, -4 }, { 29223, 10, -4 }, { 30826, 10, -4 }, { -54276, 10, -4 }, { -63389, 10, -4 }, { -46297, 10, -4 }, { 60315, 10, -4 }, { -71926, 10, -4 }, { -58988, 10, -4 }, { -36743, 10, -4 }, { 35954, 10, -4 }, { 4836, 10, -3 }, { -48925, 10, -4 }, { -64864, 10, -4 }, { 22063, 10, -4 }, { 2551, 10, -4 }, { 5337, 10, -4 }, { 29782, 10, -4 }, { 20386, 10, -4 }, { -20464, 10, -4 }, { 21998, 10, -4 }, { 31933, 10, -4 }, { 39174, 10, -4 }, { 4607, 10, -3 }, { 49085, 10, -4 } }, y { { 21406, 10, -4 }, { 5195, 10, -4 }, { -1278, 10, -4 }, { 14583, 10, -4 }, { -14487, 10, -4 }, { 2883, 10, -4 }, { -1987, 10, -4 }, { -11483, 10, -4 }, { -19899, 10, -4 }, { 23758, 10, -4 }, { 19903, 10, -4 }, { 10943, 10, -4 }, { 15848, 10, -4 }, { 819, 10, -3 }, { 23568, 10, -4 }, { 30333, 10, -4 }, { 2852, 10, -4 }, { 10423, 10, -4 }, { -10201, 10, -4 }, { 1329, 10, -4 }, { 7112, 10, -4 }, { -8505, 10, -4 }, { 6508, 10, -4 }, { -5974, 10, -4 }, { -34184, 10, -4 }, { -41751, 10, -4 }, { 27583, 10, -4 }, { -37253, 10, -4 }, { -45416, 10, -4 }, { 1914, 10, -4 }, { 22642, 10, -4 }, { 17274, 10, -4 }, { 30509, 10, -4 }, { 32286, 10, -4 }, { 39676, 10, -4 }, { 10788, 10, -4 }, { 13696, 10, -4 }, { 12338, 10, -4 }, { 8964, 10, -4 }, { -4689, 10, -4 }, { -16176, 10, -4 }, { -11886, 10, -4 }, { 3039, 10, -4 }, { 19916, 10, -4 }, { -10945, 10, -4 }, { -466, 10, -3 }, { -17488, 10, -4 }, { -35801, 10, -4 }, { -38066, 10, -4 }, { -40398, 10, -4 }, { -52467, 10, -4 }, { 38255, 10, -4 }, { -38331, 10, -4 }, { -26668, 10, -4 }, { -56045, 10, -4 }, { -42059, 10, -4 }, { -44317, 10, -4 } }, z { { 8374, 10, -4 }, { -3247, 10, -4 }, { -19746, 10, -4 }, { 22318, 10, -4 }, { 10636, 10, -4 }, { -9356, 10, -4 }, { -2246, 10, -4 }, { -5676, 10, -4 }, { -8268, 10, -4 }, { -9298, 10, -4 }, { -5456, 10, -4 }, { 1035, 10, -4 }, { -1196, 10, -4 }, { -11863, 10, -4 }, { 11551, 10, -4 }, { 13686, 10, -4 }, { -655, 10, -4 }, { -8323, 10, -4 }, { -7698, 10, -4 }, { -6042, 10, -4 }, { 13635, 10, -4 }, { -2303, 10, -4 }, { -4587, 10, -4 }, { 20513, 10, -4 }, { -6663, 10, -4 }, { -3582, 10, -4 }, { -7724, 10, -4 }, { 9532, 10, -4 }, { 1265, 10, -3 }, { 7287, 10, -4 }, { -9802, 10, -4 }, { -17821, 10, -4 }, { 10848, 10, -4 }, { 24199, 10, -4 }, { 8019, 10, -4 }, { -7919, 10, -4 }, { 14018, 10, -4 }, { 18433, 10, -4 }, { -344, 10, -3 }, { -5428, 10, -4 }, { -9443, 10, -4 }, { -1166, 10, -4 }, { -2284, 10, -3 }, { 30399, 10, -4 }, { 24203, 10, -4 }, { 28891, 10, -4 }, { -10284, 10, -4 }, { 1437, 10, -4 }, { -15903, 10, -4 }, { -11816, 10, -4 }, { -3044, 10, -4 }, { -836, 10, -3 }, { 17771, 10, -4 }, { 9019, 10, -4 }, { 13646, 10, -4 }, { 22058, 10, -4 }, { 4742, 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 "042C4F0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638632, 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 { 91503, 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 17987236638825131537", "10074138 170 17835498780924379482", "11070050 100 18131060576087549306", "11796584 16 16153708760885428961", "11963148 33 18188492488245122323", "12293681 25 17532683228754340003", "12596602 18 17346051043156210867", "12633257 1 18127958905447162632", "13140716 1 18122068873386184469", "13533116 47 18336263457508002563", "13540713 4 18116708522335833429", "14028597 1 17846502508943630794", "14444916 359 18340485664728158184", "146900 427 18201445778748793363", "14739800 52 17561078099266548161", "14863182 85 18261406567058427679", "14910700 183 18266737081082022601", "15183329 4 12108050215993454393", "15420108 30 18059291071376752959", "15475509 84 17840603495917301721", "15927050 60 18341607183579098262", "17913733 40 18342177790925971035", "19841028 212 18409167715362695467", "20028762 73 18125162890633226615", "21285901 2 11314844904937401520", "22182313 1 18261107423050556581", "22224240 67 18200590436054064297", "22956985 138 17823971239232051306", "23559900 14 17968942955592139231", "3117164 225 17909274581314552961", "3178227 256 18410859867577043056", "392239 28 17988372567422276833", "4340502 62 18130230453377244397", "465052 167 17531248417319129085", "5104073 3 18339936900983027337", "5265222 85 18263092171057558980", "58807428 26 18340477984640726740", "59755656 215 18333454239716795638", "6442390 28 18342177829337752188", "7288768 16 17055808688615047608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53757, 10, -2 }, { 1316, 10, -2 }, { 488, 10, -2 }, { 159, 10, -2 }, { 1742, 10, -2 }, { 566, 10, -2 }, { 59, 10, -2 }, { 11, 10, -1 }, { 715, 10, -2 }, { -855, 10, -2 }, { 129, 10, -2 }, { -35, 10, -2 }, { -19, 10, -2 }, { 117, 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 { 1138755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 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 { 1, 110, 186, 171, 67, 200, 116, 185, 150, 56, 63, 192, 174, 177, 138, 112, 92, 146, 172, 48, 31, 95, 106, 72, 18, 91, 98, 111, 108, 64, 99, 191, 70, 196, 166, 57, 25, 134, 136, 164, 39, 77, 167, 94, 109, 188, 178, 58, 74, 119, 168, 79, 115, 44, 61, 157, 105, 93, 181, 128, 97, 84, 46, 28, 120, 78, 141, 82, 45, 144, 159, 88, 193, 27, 51, 55, 179, 135, 198, 197, 184, 147, 81, 160, 104, 50, 90, 100, 154, 129, 35, 126, 156, 189, 180, 183, 117, 49, 132, 163, 40, 161, 103, 42, 158, 162, 47, 12, 73, 130, 107, 62, 113, 118, 149, 102, 165, 87, 143, 33, 187, 122, 123, 152, 11, 76, 176, 121, 4, 170, 24, 173, 89, 101, 151, 190, 26, 96, 66, 155, 201, 29, 85, 175, 6, 137, 195, 169, 41, 131, 80, 38, 86, 148, 21, 8, 9, 10, 32, 68, 59, 153, 199, 194, 30, 54, 14, 71, 5, 114, 16, 53, 69, 17, 19, 182, 52, 140, 142, 83, 34, 60, 75, 145, 23, 124, 20, 65, 3, 15, 133, 22, 43, 37, 7, 139, 2, 127, 13, 36, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.57", "11 -0.62", "12 0.28", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.37", "18 0.11", "19 0.27", "2 -0.68", "20 0.23", "22 0.28", "23 0.41", "24 0.28", "25 0.37", "27 0.47", "3 -0.68", "39 0.4", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "47 0.4", "5 -0.56", "52 0.15", "6 0.05", "7 -0.87", "8 -0.57", "9 -0.85" } }, { 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 { 1, 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "3 10 11 27 cation", "4 6 8 9 19 cation", "5 1 12 13 15 16 rings", "5 5 17 21 22 24 rings", "5 6 8 18 19 20 rings", "6 10 11 18 20 23 27 rings" } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }