PC-Compounds ::= { { id { id cid 50763316 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 12, 30, 33, 35, 8, 9, 11, 11, 12, 13, 30, 31, 56, 10, 15, 14, 36, 37, 12, 16, 18, 19, 25, 26, 20, 38, 24, 39, 21, 22, 23, 22, 40, 23, 41, 24, 42, 30, 43, 44, 45, 46, 47, 28, 48, 29, 49, 28, 29, 34, 50, 51, 32, 52, 53, 33, 54, 55, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 7956, 10, -4 }, { 7428, 10, -4 }, { -5408, 10, -3 }, { -57595, 10, -4 }, { 27771, 10, -4 }, { 6865, 10, -4 }, { -65972, 10, -4 }, { 34678, 10, -4 }, { 3551, 10, -3 }, { 27581, 10, -4 }, { 13763, 10, -4 }, { 13029, 10, -4 }, { -7533, 10, -4 }, { 39622, 10, -4 }, { 48624, 10, -4 }, { 34192, 10, -4 }, { -35245, 10, -4 }, { -15769, 10, -4 }, { -13153, 10, -4 }, { 55213, 10, -4 }, { -50063, 10, -4 }, { -29625, 10, -4 }, { -27009, 10, -4 }, { 4799, 10, -3 }, { 53145, 10, -4 }, { 29921, 10, -4 }, { 47265, 10, -4 }, { 56966, 10, -4 }, { 33742, 10, -4 }, { -56717, 10, -4 }, { -73652, 10, -4 }, { -66676, 10, -4 }, { -64263, 10, -4 }, { 51356, 10, -4 }, { -55265, 10, -4 }, { 44007, 10, -4 }, { 29499, 10, -4 }, { 5499, 10, -3 }, { 28752, 10, -4 }, { -11542, 10, -4 }, { -6867, 10, -4 }, { 65999, 10, -4 }, { -54384, 10, -4 }, { -52665, 10, -4 }, { -3594, 10, -3 }, { -31263, 10, -4 }, { 53076, 10, -4 }, { 60857, 10, -4 }, { 19335, 10, -4 }, { 67531, 10, -4 }, { 26092, 10, -4 }, { -83328, 10, -4 }, { -75501, 10, -4 }, { -57073, 10, -4 }, { -72678, 10, -4 }, { -67491, 10, -4 }, { -73825, 10, -4 }, { -58021, 10, -4 }, { 5277, 10, -3 }, { 43787, 10, -4 }, { 60706, 10, -4 }, { -489, 10, -2 }, { -64737, 10, -4 }, { -50125, 10, -4 } }, y { { 226, 10, -4 }, { -31381, 10, -4 }, { -2016, 10, -4 }, { 34779, 10, -4 }, { -6603, 10, -4 }, { -15428, 10, -4 }, { -1828, 10, -4 }, { -13526, 10, -4 }, { 1599, 10, -4 }, { -21468, 10, -4 }, { -6907, 10, -4 }, { -23099, 10, -4 }, { -16475, 10, -4 }, { 14689, 10, -4 }, { -12552, 10, -4 }, { -2825, 10, -3 }, { -185, 10, -2 }, { -12991, 10, -4 }, { -20971, 10, -4 }, { -19295, 10, -4 }, { -19587, 10, -4 }, { -14004, 10, -4 }, { -21982, 10, -4 }, { -27136, 10, -4 }, { 17939, 10, -4 }, { 23613, 10, -4 }, { 39036, 10, -4 }, { 30113, 10, -4 }, { 35786, 10, -4 }, { -6932, 10, -4 }, { 10107, 10, -4 }, { 22741, 10, -4 }, { 22741, 10, -4 }, { 52055, 10, -4 }, { 35503, 10, -4 }, { -4188, 10, -4 }, { 3808, 10, -4 }, { -7069, 10, -4 }, { -34479, 10, -4 }, { -9388, 10, -4 }, { -23806, 10, -4 }, { -18482, 10, -4 }, { -22623, 10, -4 }, { -27681, 10, -4 }, { -11219, 10, -4 }, { -25501, 10, -4 }, { -32411, 10, -4 }, { 11268, 10, -4 }, { 21367, 10, -4 }, { 32552, 10, -4 }, { 42658, 10, -4 }, { 892, 10, -3 }, { 10832, 10, -4 }, { 2398, 10, -3 }, { 31518, 10, -4 }, { -6499, 10, -4 }, { 22109, 10, -4 }, { 14217, 10, -4 }, { 50922, 10, -4 }, { 59775, 10, -4 }, { 5568, 10, -3 }, { 27222, 10, -4 }, { 35369, 10, -4 }, { 44909, 10, -4 } }, z { { 18494, 10, -4 }, { -16088, 10, -4 }, { 22429, 10, -4 }, { -18309, 10, -4 }, { 8928, 10, -4 }, { 1163, 10, -4 }, { 2492, 10, -4 }, { -1408, 10, -4 }, { 18266, 10, -4 }, { -10382, 10, -4 }, { 10222, 10, -4 }, { -8923, 10, -4 }, { 2452, 10, -4 }, { 12171, 10, -4 }, { -3011, 10, -4 }, { -20759, 10, -4 }, { 4938, 10, -4 }, { -8254, 10, -4 }, { 144, 10, -2 }, { -13322, 10, -4 }, { 626, 10, -3 }, { -701, 10, -3 }, { 15644, 10, -4 }, { -22215, 10, -4 }, { 11101, 10, -4 }, { 7608, 10, -4 }, { 901, 10, -4 }, { 5467, 10, -4 }, { 1974, 10, -4 }, { 11486, 10, -4 }, { 5161, 10, -4 }, { 3, 10, -2 }, { -14746, 10, -4 }, { -5118, 10, -4 }, { -3231, 10, -3 }, { 22087, 10, -4 }, { 27179, 10, -4 }, { 3776, 10, -4 }, { -27814, 10, -4 }, { -17598, 10, -4 }, { 22803, 10, -4 }, { -1431, 10, -3 }, { -3356, 10, -4 }, { 13207, 10, -4 }, { -15406, 10, -4 }, { 25005, 10, -4 }, { -30227, 10, -4 }, { 14846, 10, -4 }, { 8403, 10, -4 }, { 4728, 10, -4 }, { -1544, 10, -4 }, { 17, 10, -3 }, { 15934, 10, -4 }, { 5468, 10, -4 }, { 2998, 10, -4 }, { -6396, 10, -4 }, { -20071, 10, -4 }, { -17659, 10, -4 }, { -15912, 10, -4 }, { -3361, 10, -4 }, { -712, 10, -4 }, { -35575, 10, -4 }, { -37789, 10, -4 }, { -34461, 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 "0306963400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1116215, 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 { 45697, 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 { "10554248 39 17561085778504665991", "10763959 59 18340773658631865223", "10864689 126 17901095327269156965", "10985338 8 18195234741075784280", "11411753 29 18338254725054191195", "11621639 179 18266182919713701780", "13878862 14 17988913449432492338", "13944108 23 18342182210722197088", "14400156 413 18340491042069710358", "14556957 393 16630255706024574795", "15082195 135 18202012018599509080", "15198563 99 17840055974145031054", "15274700 147 17114374300397393797", "15328684 2 15791736265820301389", "15439362 3 18127417959422717812", "15448158 71 18196357338152457272", "15530120 55 17630578234054942413", "15705408 1 16409884863561731039", "21033648 29 18260269667761873579", "21344244 78 14274279476215890806", "21779490 1 18272078427097839752", "21859007 373 18260546689110166951", "23516275 100 18261666082564842549", "23559900 14 17775289339689128731", "23569914 2 17977905165007458269", "27425 322 18262796410213156242", "3418910 222 17754183295365857895", "397830 11 18193292986261127067", "4058900 60 18199762495161364426", "4144715 1 18266191693529690259", "44880568 143 18342177744472257497", "46194498 28 18343027696091999590", "57724786 102 18341334491351065074", "58902169 19 16773231761251882863", "5951187 136 18408321068889551394", "6086070 43 18267300941389331483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68186, 10, -2 }, { 1918, 10, -2 }, { 582, 10, -2 }, { 219, 10, -2 }, { 2727, 10, -2 }, { 7, 10, 0 }, { 105, 10, -2 }, { 1629, 10, -2 }, { 239, 10, -2 }, { -568, 10, -2 }, { 319, 10, -2 }, { 145, 10, -2 }, { 17, 10, -2 }, { 69, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1466324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 131, 181, 174, 30, 130, 207, 140, 44, 110, 63, 188, 201, 48, 75, 135, 168, 209, 186, 161, 121, 71, 150, 89, 31, 211, 132, 177, 117, 109, 149, 74, 178, 101, 165, 112, 136, 49, 104, 169, 67, 42, 204, 127, 197, 196, 194, 184, 128, 64, 147, 108, 208, 124, 182, 80, 96, 15, 95, 212, 180, 148, 179, 154, 100, 91, 82, 115, 205, 83, 98, 193, 90, 68, 97, 190, 172, 138, 118, 164, 170, 191, 66, 57, 25, 126, 14, 92, 116, 142, 173, 93, 137, 185, 171, 129, 76, 189, 210, 18, 41, 134, 192, 145, 85, 27, 22, 160, 37, 175, 139, 144, 183, 32, 158, 29, 200, 151, 153, 105, 146, 61, 9, 202, 114, 23, 106, 159, 152, 166, 123, 79, 113, 94, 36, 141, 143, 58, 40, 56, 120, 24, 203, 199, 60, 19, 176, 51, 69, 73, 39, 55, 198, 81, 102, 195, 107, 111, 157, 84, 155, 187, 3, 47, 156, 125, 43, 72, 8, 86, 119, 54, 87, 206, 50, 28, 52, 45, 65, 88, 122, 20, 62, 78, 35, 70, 6, 133, 16, 33, 17, 38, 77, 21, 53, 99, 167, 59, 12, 11, 5, 103, 46, 13, 2, 4, 162, 34, 7, 26, 10, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 0.69", "12 0.54", "13 0.12", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.57", "31 0.3", "33 0.28", "34 0.14", "35 0.28", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "56 0.37", "6 -0.24", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 13 17 18 19 22 23 rings", "6 14 25 26 27 28 29 rings", "6 5 6 8 10 11 12 rings", "6 8 10 15 16 20 24 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }