PC-Compounds ::= { { id { id cid 58449116 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 21, 8, 14, 12, 14, 20, 14, 43, 44, 23, 25, 27, 22, 25, 9, 10, 11, 12, 29, 30, 13, 15, 31, 32, 33, 16, 34, 18, 35, 17, 19, 21, 36, 37, 19, 38, 39, 40, 41, 42, 22, 24, 24, 26, 45, 47, 28, 46, 28, 48, 49 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 11, 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 }, conformers { { x { { -39529, 10, -4 }, { 10463, 10, -4 }, { -36358, 10, -4 }, { -31735, 10, -4 }, { -26352, 10, -4 }, { 54942, 10, -4 }, { 34693, 10, -4 }, { -41026, 10, -4 }, { -48483, 10, -4 }, { -2974, 10, -3 }, { -51085, 10, -4 }, { -3936, 10, -3 }, { -16593, 10, -4 }, { -31626, 10, -4 }, { -3265, 10, -3 }, { -6355, 10, -4 }, { 7706, 10, -4 }, { -22413, 10, -4 }, { -9265, 10, -4 }, { -23865, 10, -4 }, { 15416, 10, -4 }, { 29598, 10, -4 }, { 50009, 10, -4 }, { 36421, 10, -4 }, { 47181, 10, -4 }, { 60195, 10, -4 }, { 68145, 10, -4 }, { 71664, 10, -4 }, { -57124, 10, -4 }, { -52185, 10, -4 }, { -56114, 10, -4 }, { -46148, 10, -4 }, { -58891, 10, -4 }, { -13978, 10, -4 }, { -42795, 10, -4 }, { 7721, 10, -4 }, { 13003, 10, -4 }, { -24674, 10, -4 }, { -1378, 10, -4 }, { -28673, 10, -4 }, { -23172, 10, -4 }, { -13779, 10, -4 }, { -26122, 10, -4 }, { -22765, 10, -4 }, { 32104, 10, -4 }, { 59499, 10, -4 }, { 51859, 10, -4 }, { 73919, 10, -4 }, { 81447, 10, -4 } }, y { { -15875, 10, -4 }, { 931, 10, -4 }, { -7246, 10, -4 }, { -21577, 10, -4 }, { -27597, 10, -4 }, { -244, 10, -4 }, { 10399, 10, -4 }, { 2977, 10, -4 }, { -4258, 10, -4 }, { 12147, 10, -4 }, { 11673, 10, -4 }, { -14253, 10, -4 }, { 9882, 10, -4 }, { -18468, 10, -4 }, { 22729, 10, -4 }, { 182, 10, -2 }, { 15779, 10, -4 }, { 31045, 10, -4 }, { 28783, 10, -4 }, { -32801, 10, -4 }, { 6418, 10, -4 }, { 4003, 10, -4 }, { -6691, 10, -4 }, { -428, 10, -3 }, { 8196, 10, -4 }, { -14179, 10, -4 }, { -3525, 10, -4 }, { -12166, 10, -4 }, { -9816, 10, -4 }, { 2726, 10, -4 }, { 19027, 10, -4 }, { 17113, 10, -4 }, { 547, 10, -3 }, { 181, 10, -3 }, { 24672, 10, -4 }, { 11548, 10, -4 }, { 25375, 10, -4 }, { 39274, 10, -4 }, { 35321, 10, -4 }, { -42107, 10, -4 }, { -32702, 10, -4 }, { -32385, 10, -4 }, { -25597, 10, -4 }, { -36614, 10, -4 }, { -9151, 10, -4 }, { -20399, 10, -4 }, { 12999, 10, -4 }, { 51, 10, -3 }, { -16545, 10, -4 } }, z { { 23569, 10, -4 }, { 1351, 10, -3 }, { -16128, 10, -4 }, { 2187, 10, -4 }, { -20405, 10, -4 }, { -57, 10, -2 }, { -10756, 10, -4 }, { -6578, 10, -4 }, { 4728, 10, -4 }, { -1578, 10, -4 }, { -14378, 10, -4 }, { 11385, 10, -4 }, { -565, 10, -3 }, { -11564, 10, -4 }, { 7032, 10, -4 }, { -1114, 10, -4 }, { -5463, 10, -4 }, { 1157, 10, -3 }, { 7495, 10, -4 }, { 7236, 10, -4 }, { 3705, 10, -4 }, { 359, 10, -4 }, { 541, 10, -3 }, { 8474, 10, -4 }, { -13591, 10, -4 }, { 10873, 10, -4 }, { -7394, 10, -4 }, { 2766, 10, -4 }, { 86, 10, -3 }, { 12316, 10, -4 }, { -8005, 10, -4 }, { -22525, 10, -4 }, { -18954, 10, -4 }, { -12414, 10, -4 }, { 10389, 10, -4 }, { -15588, 10, -4 }, { -5966, 10, -4 }, { 18289, 10, -4 }, { 11123, 10, -4 }, { 4066, 10, -4 }, { 18143, 10, -4 }, { 3012, 10, -4 }, { -30348, 10, -4 }, { -17494, 10, -4 }, { 17144, 10, -4 }, { 19692, 10, -4 }, { -22336, 10, -4 }, { -15604, 10, -4 }, { 4174, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037BDCDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777727, 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 { 40703, 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 { "107951 10 17313095321023247491", "11315181 36 18342454828906266869", "11370993 144 15697735730341369540", "11524674 6 17632854209563893879", "12236239 1 18260268512842789668", "12616971 3 17822587014390781180", "12633257 1 17274832397194790833", "12760667 363 18413387648566177461", "12788726 201 18268700624492606705", "14114206 34 18116130290772390215", "14251740 79 18113339725475816226", "14251757 5 18261395601875370250", "14279260 333 18186799141880874770", "14461889 52 18200863042751302650", "14844126 61 18343581820124790377", "14856354 85 18273217508342657870", "14931854 50 18187628224960679327", "15183329 4 17676486130064116706", "15250474 111 18263354807748864810", "17492 54 9510625394906245411", "17844677 252 17846214449909201176", "17857418 61 18335697222510877836", "17913733 40 15984820394698531910", "18927931 339 18343586230660531941", "19311894 1 18268145534177148266", "20775438 99 16757718012935765255", "21403212 168 18271819978362910537", "22393880 68 17168136858192989680", "2303208 19 16916791743643411676", "23428019 142 17967811673775484874", "23466295 7 17968949733119591483", "23559900 14 18339632442814168720", "23569943 247 12966300293975587940", "249057 3 18260825965006301637", "25122255 55 18059864913915551390", "3004659 81 18040710372859911584", "3383291 50 18272085016162701479", "397830 11 17631714068289010290", "4073 2 18272092635444701142", "469060 322 10015295918848711333", "484985 159 18408329899943315291", "497634 4 17240486926914084223", "5104073 3 18273217499969735200", "531348 171 17096638808378687628", "5326457 24 18263078821824676386", "559249 180 18336261245900577437", "58260988 114 17531831111690625465", "602551 16 18060134336839164332", "6138700 20 18413100668248456663", "70251023 43 17620460746893867359", "7495541 125 18131627890440243592", "999808 66 17676501557364721579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 1583, 10, -2 }, { 314, 10, -2 }, { 156, 10, -2 }, { 2737, 10, -2 }, { 46, 10, -2 }, { 5, 10, -2 }, { 596, 10, -2 }, { 106, 10, -2 }, { -435, 10, -2 }, { -6, 10, -1 }, { -118, 10, -2 }, { 51, 10, -2 }, { -87, 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 { 1187771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 203, 99, 56, 108, 196, 148, 164, 151, 60, 10, 100, 194, 97, 198, 238, 74, 229, 61, 205, 87, 144, 132, 130, 217, 208, 243, 165, 6, 158, 37, 172, 38, 133, 193, 215, 192, 51, 231, 225, 11, 233, 154, 50, 241, 23, 8, 80, 25, 129, 66, 189, 201, 134, 73, 3, 246, 228, 81, 40, 211, 156, 59, 14, 227, 67, 4, 179, 45, 43, 137, 169, 106, 236, 178, 75, 120, 234, 39, 121, 27, 175, 62, 70, 46, 63, 44, 96, 171, 57, 180, 226, 140, 237, 64, 109, 112, 68, 21, 113, 28, 202, 182, 19, 157, 36, 150, 125, 212, 79, 242, 76, 18, 65, 143, 220, 219, 55, 118, 101, 173, 239, 78, 235, 116, 128, 58, 248, 200, 53, 195, 245, 244, 181, 84, 54, 188, 82, 119, 123, 102, 159, 86, 29, 214, 153, 20, 90, 103, 191, 34, 110, 162, 98, 115, 183, 94, 49, 31, 92, 127, 33, 184, 30, 230, 47, 2, 139, 12, 186, 250, 138, 209, 91, 147, 85, 114, 199, 26, 224, 177, 88, 210, 77, 41, 15, 141, 161, 9, 174, 131, 135, 71, 240, 83, 185, 22, 206, 142, 176, 105, 249, 207, 24, 145, 117, 7, 17, 5, 160, 35, 111, 152, 170, 93, 190, 247, 218, 232, 42, 32, 124, 107, 213, 89, 155, 167, 95, 104, 204, 13, 72, 48, 222, 16, 216, 136, 122, 146, 251, 163, 69, 168, 187, 52, 149, 126, 221, 197, 223, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 -0.14", "12 0.57", "13 -0.15", "14 0.56", "15 -0.15", "16 -0.14", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.49", "22 0.19", "23 -0.2", "24 -0.11", "25 0.4", "26 -0.15", "27 -0.3", "28 -0.15", "3 -0.7", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.42", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.06", "48 0.15", "49 0.15", "5 -0.85", "6 0.29", "7 -0.62", "8 0.39", "9 0.06" } }, { 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 { 46, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "3 6 7 25 cation", "5 6 23 26 27 28 rings", "6 10 13 15 16 18 19 rings", "6 3 4 8 9 12 14 rings", "6 6 7 22 23 24 25 rings" } } }, count { heavy-atom 28, 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 8 } } }