PC-Compounds ::= { { id { id cid 91773 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 11, 4, 5, 9, 11, 36, 6, 7, 8, 27, 28, 29, 30, 31, 32, 33, 34, 35, 10, 12, 13, 14, 15, 37, 16, 38, 18, 19, 17, 21, 17, 22, 39, 23, 40, 24, 41, 23, 24, 25, 42, 43, 44, 45, 46, 47, 48, 49, 26, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, 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 } }, 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 }, conformers { { x { { -39272, 10, -4 }, { 1172, 10, -4 }, { -17687, 10, -4 }, { -4411, 10, -4 }, { -20395, 10, -4 }, { -30559, 10, -4 }, { -7273, 10, -4 }, { -26051, 10, -4 }, { -27352, 10, -4 }, { -23024, 10, -4 }, { 4287, 10, -4 }, { -231, 10, -2 }, { -18968, 10, -4 }, { 18405, 10, -4 }, { -18996, 10, -4 }, { -14864, 10, -4 }, { -14878, 10, -4 }, { 28411, 10, -4 }, { 2108, 10, -3 }, { 44639, 10, -4 }, { -19012, 10, -4 }, { -10455, 10, -4 }, { 41674, 10, -4 }, { 34343, 10, -4 }, { 5882, 10, -3 }, { 63465, 10, -4 }, { -32092, 10, -4 }, { -40387, 10, -4 }, { -2709, 10, -3 }, { 52, 10, -4 }, { -2606, 10, -4 }, { -9332, 10, -4 }, { -35808, 10, -4 }, { -2738, 10, -3 }, { -19324, 10, -4 }, { -1793, 10, -4 }, { -26331, 10, -4 }, { -19014, 10, -4 }, { -11712, 10, -4 }, { 26269, 10, -4 }, { 13347, 10, -4 }, { -28627, 10, -4 }, { -11043, 10, -4 }, { -173, 10, -2 }, { -2948, 10, -4 }, { -19016, 10, -4 }, { -5871, 10, -4 }, { 49607, 10, -4 }, { 36521, 10, -4 }, { 65373, 10, -4 }, { 60065, 10, -4 }, { 5739, 10, -3 }, { 73889, 10, -4 }, { 62769, 10, -4 } }, y { { 7258, 10, -4 }, { 12918, 10, -4 }, { 14484, 10, -4 }, { 11492, 10, -4 }, { 28885, 10, -4 }, { 31467, 10, -4 }, { 36192, 10, -4 }, { 33582, 10, -4 }, { 4991, 10, -4 }, { -9104, 10, -4 }, { 10931, 10, -4 }, { -1658, 10, -3 }, { -14553, 10, -4 }, { 7759, 10, -4 }, { -29904, 10, -4 }, { -27878, 10, -4 }, { -35553, 10, -4 }, { 12312, 10, -4 }, { 373, 10, -4 }, { 1896, 10, -4 }, { -38116, 10, -4 }, { -33917, 10, -4 }, { 9349, 10, -4 }, { -2591, 10, -4 }, { -1278, 10, -4 }, { -14413, 10, -4 }, { 42225, 10, -4 }, { 27133, 10, -4 }, { 27309, 10, -4 }, { 35676, 10, -4 }, { 33082, 10, -4 }, { 46917, 10, -4 }, { 29181, 10, -4 }, { 44463, 10, -4 }, { 31047, 10, -4 }, { 10122, 10, -4 }, { -12132, 10, -4 }, { -8547, 10, -4 }, { -45952, 10, -4 }, { 18168, 10, -4 }, { -3589, 10, -4 }, { -43225, 10, -4 }, { -45627, 10, -4 }, { -3189, 10, -3 }, { -41721, 10, -4 }, { -38322, 10, -4 }, { -26396, 10, -4 }, { 12898, 10, -4 }, { -8485, 10, -4 }, { 6859, 10, -4 }, { -1782, 10, -4 }, { -22827, 10, -4 }, { -16392, 10, -4 }, { -14073, 10, -4 } }, z { { -1843, 10, -4 }, { -17645, 10, -4 }, { 2638, 10, -4 }, { 4821, 10, -4 }, { 3258, 10, -4 }, { 14431, 10, -4 }, { 6295, 10, -4 }, { -10197, 10, -4 }, { 149, 10, -4 }, { -304, 10, -4 }, { -593, 10, -3 }, { 1135, 10, -3 }, { -12368, 10, -4 }, { -2591, 10, -4 }, { 10924, 10, -4 }, { -12793, 10, -4 }, { -1147, 10, -4 }, { -1093, 10, -3 }, { 8751, 10, -4 }, { 3623, 10, -4 }, { 23374, 10, -4 }, { -25698, 10, -4 }, { -7788, 10, -4 }, { 11894, 10, -4 }, { 6983, 10, -4 }, { 744, 10, -4 }, { 15876, 10, -4 }, { 12351, 10, -4 }, { 23965, 10, -4 }, { -1824, 10, -4 }, { 1572, 10, -3 }, { 7505, 10, -4 }, { -12468, 10, -4 }, { -10244, 10, -4 }, { -18463, 10, -4 }, { 14523, 10, -4 }, { 20728, 10, -4 }, { -21428, 10, -4 }, { -1482, 10, -4 }, { -1982, 10, -3 }, { 15249, 10, -4 }, { 24491, 10, -4 }, { 23158, 10, -4 }, { 32221, 10, -4 }, { -24052, 10, -4 }, { -30904, 10, -4 }, { -32212, 10, -4 }, { -14315, 10, -4 }, { 20763, 10, -4 }, { 3632, 10, -4 }, { 17873, 10, -4 }, { 4246, 10, -4 }, { 3431, 10, -4 }, { -10181, 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 "0001667D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 836476, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10483366 6 17986649628596749087", "107951 10 18262242088463754459", "11036077 51 18336549313298224489", "11049842 53 17909019550504166756", "11578080 2 16768449186640411227", "12156800 1 12156318651360297079", "12160290 23 18340498819448289989", "12553582 1 17979925135085960198", "12633257 1 16843901956167522498", "12788726 201 18337656581900882515", "13004483 165 18198337562276729711", "13140716 1 18196095666700009153", "133893 2 17400907610611251189", "14114206 34 17970890362003996230", "14844126 61 18342448296556350458", "15042514 8 18337114565771140035", "20554085 129 17698135397428774657", "20775438 99 16395182687954786918", "22956985 138 9721647050427006844", "23598288 3 18337116764409072366", "23728640 28 18411981373178720139", "3383291 50 18411696608315674267", "3411729 13 17764875689306094945", "3633792 109 18117545250473795189", "4015057 19 17631429272649237960", "469060 322 15905112630255686056", "559249 180 18264482889509155698", "70251023 43 17546996889973432759", "7970288 3 17976823408827452570", "9981440 41 18201724990135405071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51337, 10, -2 }, { 897, 10, -2 }, { 519, 10, -2 }, { 176, 10, -2 }, { 194, 10, -1 }, { 98, 10, -2 }, { 26, 10, -2 }, { 67, 10, -2 }, { -163, 10, -2 }, { -7, 10, 0 }, { -45, 10, -2 }, { -93, 10, -2 }, { 15, 10, -1 }, { -37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1083901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2909, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 19, 20, 7, 11, 6, 2, 3, 18, 10, 4, 14, 9, 5, 15, 8, 17, 16, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.09", "11 0.54", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 0.14", "3 -0.36", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "5 0.3", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 4 donor", "4 5 6 7 8 hydrophobe", "6 10 12 13 15 16 17 rings", "6 14 18 19 20 23 24 rings" } } }, count { heavy-atom 26, 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 } } }