PC-Compounds ::= { { id { id cid 69518888 }, 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, 65, 66, 67, 68, 69, 70, 71 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 37, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 19, 23, 36, 38, 33, 40, 39, 41, 12, 13, 16, 14, 15, 17, 25, 29, 58, 29, 37, 31, 37, 35, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 18, 50, 51, 19, 20, 21, 22, 24, 23, 52, 26, 53, 27, 54, 25, 25, 55, 28, 56, 28, 57, 35, 30, 31, 32, 34, 33, 59, 36, 36, 60, 61, 39, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, 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, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -18065, 10, -4 }, { 9299, 10, -4 }, { 83137, 10, -4 }, { 66279, 10, -4 }, { 109359, 10, -4 }, { -59939, 10, -4 }, { -3255, 10, -3 }, { 2378, 10, -3 }, { 2843, 10, -3 }, { 49739, 10, -4 }, { -122094, 10, -4 }, { -51975, 10, -4 }, { -51419, 10, -4 }, { -40649, 10, -4 }, { -40082, 10, -4 }, { -70953, 10, -4 }, { -18912, 10, -4 }, { -82138, 10, -4 }, { -1192, 10, -3 }, { -1163, 10, -3 }, { -88524, 10, -4 }, { -86113, 10, -4 }, { 3151, 10, -4 }, { 2862, 10, -4 }, { 10143, 10, -4 }, { -98886, 10, -4 }, { -96474, 10, -4 }, { -10286, 10, -3 }, { 32712, 10, -4 }, { 45283, 10, -4 }, { 53698, 10, -4 }, { 49529, 10, -4 }, { 62234, 10, -4 }, { 66362, 10, -4 }, { -113474, 10, -4 }, { 70657, 10, -4 }, { 37323, 10, -4 }, { 93187, 10, -4 }, { 106642, 10, -4 }, { 72867, 10, -4 }, { 121988, 10, -4 }, { -58308, 10, -4 }, { -47793, 10, -4 }, { -47179, 10, -4 }, { -5726, 10, -3 }, { -44732, 10, -4 }, { -34591, 10, -4 }, { -33716, 10, -4 }, { -4422, 10, -3 }, { -67456, 10, -4 }, { -75403, 10, -4 }, { -16416, 10, -4 }, { -85576, 10, -4 }, { -81218, 10, -4 }, { 7523, 10, -4 }, { -103777, 10, -4 }, { -99457, 10, -4 }, { 27812, 10, -4 }, { 431, 10, -2 }, { 72673, 10, -4 }, { 34192, 10, -4 }, { 93324, 10, -4 }, { 91456, 10, -4 }, { 114489, 10, -4 }, { 106397, 10, -4 }, { 82048, 10, -4 }, { 66226, 10, -4 }, { 75497, 10, -4 }, { 123536, 10, -4 }, { 122227, 10, -4 }, { 130018, 10, -4 } }, y { { -1055, 10, -4 }, { -15185, 10, -4 }, { 12129, 10, -4 }, { 17781, 10, -4 }, { 21365, 10, -4 }, { -9751, 10, -4 }, { -8087, 10, -4 }, { -8153, 10, -4 }, { -18805, 10, -4 }, { -15718, 10, -4 }, { 33125, 10, -4 }, { -21941, 10, -4 }, { 116, 10, -3 }, { -19482, 10, -4 }, { 4127, 10, -4 }, { -12279, 10, -4 }, { -8308, 10, -4 }, { -2351, 10, -4 }, { -4345, 10, -4 }, { -11787, 10, -4 }, { -1124, 10, -4 }, { 5621, 10, -4 }, { -11895, 10, -4 }, { -4455, 10, -4 }, { -7934, 10, -4 }, { 8074, 10, -4 }, { 14819, 10, -4 }, { 16047, 10, -4 }, { -10617, 10, -4 }, { -4642, 10, -4 }, { -7583, 10, -4 }, { 3879, 10, -4 }, { 9534, 10, -4 }, { -1786, 10, -4 }, { 25471, 10, -4 }, { 6697, 10, -4 }, { -20886, 10, -4 }, { 4521, 10, -4 }, { 7444, 10, -4 }, { 11722, 10, -4 }, { 24654, 10, -4 }, { -29974, 10, -4 }, { -25427, 10, -4 }, { -1371, 10, -4 }, { 10354, 10, -4 }, { -17483, 10, -4 }, { -286, 10, -2 }, { 12081, 10, -4 }, { 7979, 10, -4 }, { -12643, 10, -4 }, { -22141, 10, -4 }, { -1469, 10, -3 }, { -7305, 10, -4 }, { 478, 10, -3 }, { -1331, 10, -4 }, { 8907, 10, -4 }, { 20965, 10, -4 }, { -8904, 10, -4 }, { 6311, 10, -4 }, { -3865, 10, -4 }, { -2743, 10, -3 }, { 7513, 10, -4 }, { -628, 10, -3 }, { 17, 10, -2 }, { 4713, 10, -4 }, { 6713, 10, -4 }, { 4572, 10, -4 }, { 19585, 10, -4 }, { 35423, 10, -4 }, { 22144, 10, -4 }, { 19428, 10, -4 } }, z { { 1357, 10, -3 }, { -29817, 10, -4 }, { 4141, 10, -4 }, { -17222, 10, -4 }, { 5536, 10, -4 }, { -986, 10, -4 }, { -8694, 10, -4 }, { -7555, 10, -4 }, { 1273, 10, -3 }, { 2355, 10, -3 }, { 371, 10, -4 }, { -2994, 10, -4 }, { 3962, 10, -4 }, { -12983, 10, -4 }, { -5874, 10, -4 }, { 8295, 10, -4 }, { -9052, 10, -4 }, { 6563, 10, -4 }, { 3463, 10, -4 }, { -19724, 10, -4 }, { -5777, 10, -4 }, { 17298, 10, -4 }, { -19711, 10, -4 }, { 3477, 10, -4 }, { -7196, 10, -4 }, { -7382, 10, -4 }, { 15692, 10, -4 }, { 3353, 10, -4 }, { 2939, 10, -4 }, { 2752, 10, -4 }, { 13603, 10, -4 }, { -7592, 10, -4 }, { -7174, 10, -4 }, { 13767, 10, -4 }, { 1708, 10, -4 }, { 3519, 10, -4 }, { 22574, 10, -4 }, { 10816, 10, -4 }, { 446, 10, -3 }, { -28332, 10, -4 }, { -78, 10, -4 }, { -6948, 10, -4 }, { 6546, 10, -4 }, { 13772, 10, -4 }, { 5201, 10, -4 }, { -2297, 10, -3 }, { -13711, 10, -4 }, { -1828, 10, -4 }, { -15284, 10, -4 }, { 187, 10, -2 }, { 6352, 10, -4 }, { -29033, 10, -4 }, { -14217, 10, -4 }, { 26964, 10, -4 }, { 12774, 10, -4 }, { -17058, 10, -4 }, { 24153, 10, -4 }, { -16843, 10, -4 }, { -16013, 10, -4 }, { 22383, 10, -4 }, { 30618, 10, -4 }, { 21359, 10, -4 }, { 9991, 10, -4 }, { 9508, 10, -4 }, { -6154, 10, -4 }, { -251, 10, -2 }, { -33293, 10, -4 }, { -3546, 10, -3 }, { 1001, 10, -4 }, { -10727, 10, -4 }, { 5211, 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 "0424C62800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1461867, 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 { 81388, 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 { "10 15 18413387627587446923", "10533779 47 16877935015502301394", "11061554 47 18202003197291330681", "11146346 60 18334300873294040503", "11181472 205 18337115553945641537", "11386260 185 13973958826812642907", "11409948 41 12391244776970608500", "11456790 92 16081377345755934197", "11607047 141 18263647260451493718", "11828042 291 14979398318717760957", "12522641 33 17561083592097748599", "12664476 115 17132112437977666656", "13553643 46 18040150704826702805", "14117953 113 16774078479493935001", "14395042 24 18333733511412927981", "150020 25 15195560205142539759", "1754911 235 14836118841910827001", "19315958 150 17675926482307758035", "19841028 212 11531020972458963560", "2026 5 11963380835180870249", "21102433 48 8718556008586334520", "21792961 116 9871749114060268447", "22149856 69 16732704917782029631", "232437 2 10881397634501183248", "23576562 1 15625358244004655249", "3178227 256 15357704076652077603", "3986486 107 14189582931080523866", "3991529 128 18201444692369812417", "42767 2 13758361055215443145", "4353968 344 10447938261222490467", "5719381 82 12179847195683954465", "6204607 403 17896893234108992108", "9937071 3 14273458055536511505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78453, 10, -2 }, { 47, 10, 0 }, { 232, 10, -2 }, { 205, 10, -2 }, { 2105, 10, -2 }, { 97, 10, -2 }, { 62, 10, -2 }, { 4599, 10, -2 }, { -987, 10, -2 }, { 22, 10, -1 }, { 3, 10, -2 }, { -247, 10, -2 }, { -68, 10, -2 }, { -273, 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 { 1699864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 28, 33, 26, 37, 48, 15, 43, 25, 20, 21, 51, 30, 46, 19, 36, 4, 31, 41, 17, 29, 42, 35, 1, 23, 34, 10, 40, 8, 49, 13, 38, 9, 14, 6, 32, 18, 7, 27, 52, 22, 12, 45, 16, 5, 2, 24, 11, 39, 44, 50, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 -0.62", "11 -0.56", "12 0.27", "13 0.27", "14 0.37", "15 0.37", "16 0.41", "17 0.11", "18 -0.14", "19 0.54", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.14", "25 0.11", "26 -0.15", "27 -0.15", "28 0.07", "29 0.41", "3 -0.36", "31 0.31", "32 -0.15", "33 0.08", "34 -0.15", "35 0.48", "36 0.08", "37 0.47", "38 0.28", "39 0.28", "4 -0.36", "40 0.28", "41 0.28", "5 -0.56", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.84", "8 -0.6", "9 -0.62" } }, { 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 { 112, 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 { "16", "1 1 acceptor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "3 8 9 29 cation", "3 9 10 37 cation", "6 17 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 30 31 32 33 34 36 rings", "6 6 7 12 13 14 15 rings", "6 9 10 29 30 31 37 rings" } } }, count { heavy-atom 41, 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 5 } } }