PC-Compounds ::= { { id { id cid 60159362 }, 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 }, element { s, s, o, o, o, o, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 10, 20, 23, 28, 19, 13, 13, 29, 30, 29, 16, 18, 19, 23, 41, 23, 27, 26, 15, 16, 19, 32, 17, 33, 34, 35, 36, 18, 37, 38, 39, 40, 21, 22, 24, 42, 25, 43, 26, 44, 26, 45, 28, 29, 46, 31, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 19, below 32, 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 }, conformers { { x { { 21329, 10, -4 }, { -47637, 10, -4 }, { 16907, 10, -4 }, { 21749, 10, -4 }, { -15809, 10, -4 }, { 83342, 10, -4 }, { 79099, 10, -4 }, { -61598, 10, -4 }, { -80026, 10, -4 }, { 12412, 10, -4 }, { -2422, 10, -3 }, { -44719, 10, -4 }, { 75687, 10, -4 }, { -742, 10, -4 }, { 249, 10, -3 }, { 9807, 10, -4 }, { 608, 10, -3 }, { 16947, 10, -4 }, { -14394, 10, -4 }, { 37386, 10, -4 }, { 46068, 10, -4 }, { 41395, 10, -4 }, { -38182, 10, -4 }, { 58758, 10, -4 }, { 54086, 10, -4 }, { 62768, 10, -4 }, { -58215, 10, -4 }, { -61726, 10, -4 }, { -67668, 10, -4 }, { -69998, 10, -4 }, { -61379, 10, -4 }, { -831, 10, -4 }, { -589, 10, -3 }, { 11015, 10, -4 }, { 19075, 10, -4 }, { 6358, 10, -4 }, { 9462, 10, -4 }, { -2867, 10, -4 }, { 26138, 10, -4 }, { 18817, 10, -4 }, { -21473, 10, -4 }, { 43158, 10, -4 }, { 34788, 10, -4 }, { 65254, 10, -4 }, { 56867, 10, -4 }, { -71537, 10, -4 }, { -77137, 10, -4 }, { -75463, 10, -4 }, { -54063, 10, -4 }, { -55709, 10, -4 }, { -67493, 10, -4 } }, y { { 18023, 10, -4 }, { -3132, 10, -3 }, { 2022, 10, -3 }, { 28876, 10, -4 }, { 2574, 10, -4 }, { -5416, 10, -4 }, { -12957, 10, -4 }, { 14711, 10, -4 }, { 1255, 10, -4 }, { 5031, 10, -4 }, { -19209, 10, -4 }, { -5784, 10, -4 }, { -6674, 10, -4 }, { -15799, 10, -4 }, { -20018, 10, -4 }, { -6404, 10, -4 }, { -8104, 10, -4 }, { 474, 10, -4 }, { -9566, 10, -4 }, { 10721, 10, -4 }, { 1199, 10, -3 }, { 3688, 10, -4 }, { -17178, 10, -4 }, { 6226, 10, -4 }, { -2076, 10, -4 }, { -806, 10, -4 }, { -831, 10, -3 }, { -21548, 10, -4 }, { 2498, 10, -4 }, { 26299, 10, -4 }, { 38582, 10, -4 }, { -24803, 10, -4 }, { -25484, 10, -4 }, { -26929, 10, -4 }, { -1203, 10, -3 }, { -2684, 10, -4 }, { -11709, 10, -4 }, { -2015, 10, -4 }, { -5418, 10, -4 }, { 9077, 10, -4 }, { -28981, 10, -4 }, { 17414, 10, -4 }, { 2551, 10, -4 }, { 7413, 10, -4 }, { -749, 10, -3 }, { -25889, 10, -4 }, { 25372, 10, -4 }, { 27086, 10, -4 }, { 39516, 10, -4 }, { 3783, 10, -3 }, { 47644, 10, -4 } }, z { { 1808, 10, -4 }, { 4288, 10, -4 }, { 15407, 10, -4 }, { -775, 10, -3 }, { -1955, 10, -4 }, { -5856, 10, -4 }, { 14321, 10, -4 }, { 1114, 10, -4 }, { 4158, 10, -4 }, { -493, 10, -3 }, { 943, 10, -4 }, { 1527, 10, -4 }, { 4008, 10, -4 }, { -1506, 10, -4 }, { -15855, 10, -4 }, { 4334, 10, -4 }, { -24723, 10, -4 }, { -18376, 10, -4 }, { -904, 10, -4 }, { 2453, 10, -4 }, { -8392, 10, -4 }, { 13812, 10, -4 }, { 2033, 10, -4 }, { -7875, 10, -4 }, { 14326, 10, -4 }, { 3485, 10, -4 }, { 3024, 10, -4 }, { 4639, 10, -4 }, { 287, 10, -3 }, { 787, 10, -4 }, { -1215, 10, -4 }, { 4787, 10, -4 }, { -20341, 10, -4 }, { -1566, 10, -3 }, { 5904, 10, -4 }, { 14042, 10, -4 }, { -34504, 10, -4 }, { -26503, 10, -4 }, { -17556, 10, -4 }, { -2488, 10, -3 }, { 1571, 10, -4 }, { -17343, 10, -4 }, { 2236, 10, -3 }, { -16511, 10, -4 }, { 23333, 10, -4 }, { 5975, 10, -4 }, { -747, 10, -3 }, { 10248, 10, -4 }, { 6878, 10, -4 }, { -10552, 10, -4 }, { -1514, 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 "0395F58200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 531573, 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 { 55924, 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 { "10076449 9 12324247148064356087", "100830 39 18408885114555511185", "10299344 5 17822291297186141218", "10319926 262 18338792433452808459", "10580692 12 18408605846479548371", "10666366 153 18130797724716774966", "10674148 151 18187080668538727698", "10951579 204 18196673811979316172", "11135609 149 15839610049448842085", "11374522 165 17987226734166252593", "11646440 116 16917078796917405306", "12107183 9 18334289872806512250", "12166972 35 17896321492441164029", "12778500 126 18040154032808405020", "13673619 4 17095230446143000670", "13878862 14 15984809472544197664", "13899415 154 13767920247898684542", "13914758 101 18409732850177077602", "14347424 109 18342452695267298728", "15142383 8 18272368681572102818", "15183329 4 17894621578386351827", "15419008 145 18261386720231206969", "15461852 350 18337946892464520095", "15537594 2 13984929788130487131", "15849732 13 18059856199226206798", "19302320 297 18335151903631140105", "20105231 36 14201397179325788433", "20157964 124 12535360008554630246", "21033648 29 17845636153815513600", "21049683 271 8214139651063529246", "21150785 3 10952051156269364407", "21315763 129 18340490088343805069", "21403212 168 17418092114212708790", "21521721 280 13118285893118181718", "21585482 57 11815598805996764458", "21774942 28 16486708965201887545", "21792965 96 17387134179079353972", "21859007 373 18201993339528737145", "23522609 53 17604732034825041172", "23569943 247 16299483051361119035", "24893992 56 18411139182449344315", "2747138 104 13334737933863289398", "2838139 119 18272645779734695293", "394071 54 15286202946670822852", "397638 26 17988641917395171571", "5207 217 8502377737266215842", "59755656 215 18130794446891693647", "6004065 56 9655570825677988162", "6086070 43 16486676039988136771", "6394761 36 18408319995084176398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58466, 10, -2 }, { 2353, 10, -2 }, { 315, 10, -2 }, { 139, 10, -2 }, { 43, 10, -2 }, { 184, 10, -2 }, { 53, 10, -2 }, { 285, 10, -2 }, { -614, 10, -2 }, { 7, 10, 0 }, { -2, 10, -2 }, { -185, 10, -2 }, { -25, 10, -2 }, { 7, 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 { 1211044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3346, 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, 10, 65, 40, 193, 258, 234, 107, 67, 43, 207, 161, 108, 251, 260, 216, 98, 87, 97, 53, 96, 138, 32, 139, 74, 176, 153, 45, 252, 126, 129, 150, 28, 109, 130, 180, 200, 140, 179, 141, 149, 152, 146, 4, 85, 222, 196, 88, 169, 50, 58, 204, 121, 64, 239, 151, 41, 189, 242, 86, 183, 247, 21, 119, 100, 184, 168, 174, 73, 35, 188, 253, 78, 83, 249, 172, 128, 95, 17, 181, 197, 77, 166, 219, 248, 215, 30, 257, 163, 246, 229, 105, 60, 33, 167, 227, 123, 103, 220, 76, 91, 255, 154, 59, 225, 37, 148, 116, 221, 68, 104, 102, 82, 80, 212, 131, 185, 7, 23, 182, 233, 137, 192, 213, 191, 232, 187, 89, 94, 114, 231, 48, 198, 69, 142, 13, 46, 92, 236, 47, 19, 135, 9, 24, 145, 254, 194, 52, 84, 54, 256, 18, 81, 237, 155, 20, 245, 259, 160, 3, 113, 143, 214, 170, 244, 25, 157, 14, 15, 42, 175, 62, 118, 125, 164, 186, 223, 171, 211, 165, 230, 57, 144, 56, 66, 112, 209, 38, 173, 6, 158, 106, 55, 250, 190, 49, 177, 159, 120, 241, 99, 127, 12, 243, 29, 61, 162, 208, 133, 71, 115, 79, 210, 75, 122, 206, 31, 226, 70, 27, 5, 228, 111, 218, 44, 136, 238, 51, 195, 178, 132, 90, 202, 26, 217, 101, 147, 16, 110, 39, 8, 235, 124, 205, 93, 11, 63, 201, 72, 117, 156, 224, 22, 203, 36, 34, 2, 134, 199, 240 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "10 -0.85", "11 -0.49", "12 -0.57", "13 0.91", "14 0.06", "16 0.36", "18 0.36", "19 0.57", "2 -0.08", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.44", "24 -0.15", "25 -0.15", "26 0.13", "27 0.14", "28 -0.11", "29 0.81", "3 -0.65", "30 0.28", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.43", "9 -0.57" } }, { 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 { 102, 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 { "11", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 acceptor", "5 2 12 23 27 28 rings", "6 10 14 15 16 17 18 rings", "6 20 21 22 24 25 26 rings" } } }, count { heavy-atom 31, 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 5 } } }