PC-Compounds ::= { { id { id cid 24747532 }, 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 }, element { s, f, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 7, 11, 22, 23, 57, 23, 8, 9, 10, 13, 29, 12, 30, 31, 11, 17, 18, 14, 32, 33, 23, 34, 35, 15, 36, 37, 16, 38, 39, 19, 40, 41, 22, 42, 24, 43, 20, 44, 45, 21, 46, 47, 25, 48, 49, 24, 50, 26, 51, 52, 27, 53, 54, 28, 55, 56, 58, 59, 60 }, order { double, double, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 13, bottom 10, below 29, 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, 58, 59, 60 }, conformers { { x { { 25741, 10, -4 }, { 71656, 10, -4 }, { 14764, 10, -4 }, { 30764, 10, -4 }, { 95, 10, -2 }, { 25088, 10, -4 }, { 23325, 10, -4 }, { 35364, 10, -4 }, { 17592, 10, -4 }, { 43564, 10, -4 }, { 39404, 10, -4 }, { 3781, 10, -4 }, { 30536, 10, -4 }, { -6161, 10, -4 }, { -20074, 10, -4 }, { -29927, 10, -4 }, { 54605, 10, -4 }, { 45487, 10, -4 }, { -43954, 10, -4 }, { -54, 10, -1 }, { -67981, 10, -4 }, { 61024, 10, -4 }, { 21836, 10, -4 }, { 56468, 10, -4 }, { -78429, 10, -4 }, { -9223, 10, -3 }, { -102055, 10, -4 }, { -115688, 10, -4 }, { 41375, 10, -4 }, { 24299, 10, -4 }, { 16749, 10, -4 }, { 4358, 10, -4 }, { -23, 10, -4 }, { 24922, 10, -4 }, { 38877, 10, -4 }, { -6784, 10, -4 }, { -2706, 10, -4 }, { -23781, 10, -4 }, { -19447, 10, -4 }, { -26059, 10, -4 }, { -30603, 10, -4 }, { 58303, 10, -4 }, { 41976, 10, -4 }, { -47625, 10, -4 }, { -43349, 10, -4 }, { -50661, 10, -4 }, { -54391, 10, -4 }, { -7128, 10, -3 }, { -67475, 10, -4 }, { 61598, 10, -4 }, { -74888, 10, -4 }, { -79274, 10, -4 }, { -96057, 10, -4 }, { -91338, 10, -4 }, { -98146, 10, -4 }, { -103172, 10, -4 }, { 355, 10, -3 }, { -122555, 10, -4 }, { -114953, 10, -4 }, { -12003, 10, -3 } }, y { { 11976, 10, -4 }, { -23053, 10, -4 }, { 5276, 10, -4 }, { 24916, 10, -4 }, { -1413, 10, -3 }, { -23002, 10, -4 }, { 11565, 10, -4 }, { 5745, 10, -4 }, { 23632, 10, -4 }, { -1262, 10, -4 }, { 1174, 10, -4 }, { 266, 10, -2 }, { -3793, 10, -4 }, { 15192, 10, -4 }, { 18762, 10, -4 }, { 7246, 10, -4 }, { -9426, 10, -4 }, { -4312, 10, -4 }, { 1016, 10, -3 }, { -1059, 10, -4 }, { 2711, 10, -4 }, { -15118, 10, -4 }, { -14715, 10, -4 }, { -126, 10, -2 }, { -8245, 10, -4 }, { -4783, 10, -4 }, { -16341, 10, -4 }, { -13116, 10, -4 }, { 13849, 10, -4 }, { 32161, 10, -4 }, { 22081, 10, -4 }, { 28841, 10, -4 }, { 35698, 10, -4 }, { 1757, 10, -4 }, { -8568, 10, -4 }, { 13062, 10, -4 }, { 6021, 10, -4 }, { 2775, 10, -3 }, { 21098, 10, -4 }, { -1803, 10, -4 }, { 5037, 10, -4 }, { -11451, 10, -4 }, { -225, 10, -3 }, { 19458, 10, -4 }, { 11925, 10, -4 }, { -10267, 10, -4 }, { -3096, 10, -4 }, { 11902, 10, -4 }, { 4953, 10, -4 }, { -1712, 10, -3 }, { -17538, 10, -4 }, { -10204, 10, -4 }, { 4229, 10, -4 }, { -2488, 10, -4 }, { -25405, 10, -4 }, { -18517, 10, -4 }, { -21109, 10, -4 }, { -21502, 10, -4 }, { -11226, 10, -4 }, { -4265, 10, -4 } }, z { { -11741, 10, -4 }, { -5271, 10, -4 }, { -18373, 10, -4 }, { -15864, 10, -4 }, { 23363, 10, -4 }, { 935, 10, -3 }, { 5395, 10, -4 }, { 12452, 10, -4 }, { 11727, 10, -4 }, { 1867, 10, -4 }, { -11231, 10, -4 }, { 5985, 10, -4 }, { 23331, 10, -4 }, { 8366, 10, -4 }, { 3066, 10, -4 }, { 5182, 10, -4 }, { 3925, 10, -4 }, { -22357, 10, -4 }, { -224, 10, -4 }, { 2541, 10, -4 }, { -2438, 10, -4 }, { -7142, 10, -4 }, { 17718, 10, -4 }, { -20182, 10, -4 }, { -13, 10, -3 }, { -5762, 10, -4 }, { -382, 10, -3 }, { -9731, 10, -4 }, { 16747, 10, -4 }, { 10207, 10, -4 }, { 22538, 10, -4 }, { -4723, 10, -4 }, { 10799, 10, -4 }, { 30945, 10, -4 }, { 28596, 10, -4 }, { 19109, 10, -4 }, { 3471, 10, -4 }, { 814, 10, -3 }, { -7631, 10, -4 }, { 331, 10, -4 }, { 15908, 10, -4 }, { 13923, 10, -4 }, { -32401, 10, -4 }, { 4298, 10, -4 }, { -11035, 10, -4 }, { -2387, 10, -4 }, { 13307, 10, -4 }, { 2561, 10, -4 }, { -13168, 10, -4 }, { -28625, 10, -4 }, { -4767, 10, -4 }, { 1063, 10, -3 }, { -825, 10, -4 }, { -1645, 10, -3 }, { -8588, 10, -4 }, { 6865, 10, -4 }, { 19883, 10, -4 }, { -8216, 10, -4 }, { -20488, 10, -4 }, { -4972, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01799E0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320053, 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 { 40729, 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 { "10666366 153 18413384325264115877", "10693767 8 18043250133510426098", "11408170 132 17531514422862837893", "11409948 41 16951119553188195314", "11534866 41 15770060532223686031", "11607047 141 8358272415057858932", "11607047 74 18200314459026571348", "11828532 37 18270124633821621455", "12592606 108 18343864416736675097", "12633257 1 13758059771776028300", "13668630 136 18343581837774125161", "14216079 64 18131353016722245541", "15183329 4 17530684295583324205", "15274700 259 16443353113617965652", "17492 54 17096389288591479928", "2026 5 18201720618544753975", "20721686 124 14345789431711245432", "23378982 100 15195019237254305483", "23523766 6 12470285330591664472", "3004659 81 18186518800305602593", "3711267 37 12035718775494978967", "404807 78 17750246948901552195", "439807 62 18413392051429869615", "58260988 587 17130976724566626744", "59682541 52 16588023502444661937", "6438161 24 18343301483694156157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54434, 10, -2 }, { 2836, 10, -2 }, { 246, 10, -2 }, { 196, 10, -2 }, { 10899, 10, -2 }, { 72, 10, -2 }, { -24, 10, -2 }, { -2362, 10, -2 }, { 885, 10, -2 }, { -181, 10, -2 }, { -2, 10, -2 }, { -372, 10, -2 }, { -44, 10, -2 }, { -2, 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 { 1084027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 50, 53, 31, 58, 20, 83, 40, 76, 65, 59, 37, 33, 51, 38, 64, 85, 36, 44, 15, 5, 19, 55, 6, 45, 16, 79, 71, 60, 24, 47, 84, 4, 29, 56, 74, 86, 21, 32, 3, 49, 67, 26, 46, 25, 34, 81, 77, 17, 9, 75, 27, 69, 39, 73, 68, 23, 48, 42, 41, 54, 80, 43, 63, 12, 61, 18, 28, 22, 82, 10, 30, 14, 2, 62, 57, 13, 8, 11, 52, 7, 78, 87, 72, 66, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.45", "10 -0.14", "11 -0.01", "13 0.06", "17 -0.15", "18 -0.15", "2 -0.19", "22 0.19", "23 0.66", "24 -0.15", "3 -0.65", "4 -0.65", "42 0.15", "43 0.15", "5 -0.65", "50 0.15", "57 0.5", "6 -0.57", "7 -0.85", "8 0.5", "9 0.36" } }, { 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 { 134, 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 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 23 anion", "5 1 7 8 10 11 rings", "6 10 11 17 18 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }