PC-Compounds ::= { { id { id cid 45527913 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 19, 24, 21, 25, 6, 18, 12, 7, 12, 35, 14, 8, 10, 30, 9, 31, 32, 11, 33, 34, 36, 37, 38, 15, 16, 13, 14, 39, 40, 20, 27, 41, 28, 42, 18, 22, 23, 20, 21, 22, 43, 26, 44, 26, 45, 25, 46, 47, 48, 49, 50, 29, 51, 29, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 30, 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, 52, 53 }, conformers { { x { { 68572, 10, -4 }, { 83223, 10, -4 }, { 21877, 10, -4 }, { -10465, 10, -4 }, { -27688, 10, -4 }, { 8155, 10, -4 }, { -36628, 10, -4 }, { -51343, 10, -4 }, { -55525, 10, -4 }, { -33482, 10, -4 }, { -7007, 10, -3 }, { -152, 10, -2 }, { -762, 10, -3 }, { 6039, 10, -4 }, { -74022, 10, -4 }, { -79571, 10, -4 }, { 41909, 10, -4 }, { 27592, 10, -4 }, { 62515, 10, -4 }, { 17937, 10, -4 }, { 69603, 10, -4 }, { 48679, 10, -4 }, { 48956, 10, -4 }, { 8186, 10, -3 }, { 89372, 10, -4 }, { 62807, 10, -4 }, { -87478, 10, -4 }, { -93026, 10, -4 }, { -96979, 10, -4 }, { -34896, 10, -4 }, { -53331, 10, -4 }, { -57754, 10, -4 }, { -53353, 10, -4 }, { -49401, 10, -4 }, { -30451, 10, -4 }, { -40001, 10, -4 }, { -2311, 10, -3 }, { -34819, 10, -4 }, { -7278, 10, -4 }, { -13594, 10, -4 }, { -66714, 10, -4 }, { -76617, 10, -4 }, { 19192, 10, -4 }, { 43368, 10, -4 }, { 44003, 10, -4 }, { 86854, 10, -4 }, { 81273, 10, -4 }, { 89594, 10, -4 }, { 99698, 10, -4 }, { 68232, 10, -4 }, { -90558, 10, -4 }, { -100426, 10, -4 }, { -107456, 10, -4 } }, y { { -16907, 10, -4 }, { 4743, 10, -4 }, { 18845, 10, -4 }, { -7426, 10, -4 }, { -9338, 10, -4 }, { 18355, 10, -4 }, { -17057, 10, -4 }, { -14254, 10, -4 }, { 458, 10, -4 }, { -31914, 10, -4 }, { 2996, 10, -4 }, { -5129, 10, -4 }, { 2841, 10, -4 }, { 6729, 10, -4 }, { 6076, 10, -4 }, { 2264, 10, -4 }, { 6636, 10, -4 }, { 7582, 10, -4 }, { -5533, 10, -4 }, { -47, 10, -3 }, { 4911, 10, -4 }, { -4607, 10, -4 }, { 16943, 10, -4 }, { -18343, 10, -4 }, { -5223, 10, -4 }, { 16088, 10, -4 }, { 8426, 10, -4 }, { 4613, 10, -4 }, { 7695, 10, -4 }, { -14215, 10, -4 }, { -17494, 10, -4 }, { -20424, 10, -4 }, { 3899, 10, -4 }, { 677, 10, -3 }, { -7456, 10, -4 }, { -37955, 10, -4 }, { -34037, 10, -4 }, { -35238, 10, -4 }, { -3246, 10, -4 }, { 11739, 10, -4 }, { 6655, 10, -4 }, { -147, 10, -4 }, { -10095, 10, -4 }, { -12789, 10, -4 }, { 25826, 10, -4 }, { -26111, 10, -4 }, { -21765, 10, -4 }, { -1587, 10, -4 }, { -6442, 10, -4 }, { 24198, 10, -4 }, { 1082, 10, -3 }, { 4039, 10, -4 }, { 9521, 10, -4 } }, z { { -7766, 10, -4 }, { 4386, 10, -4 }, { 3562, 10, -4 }, { 13078, 10, -4 }, { -2371, 10, -4 }, { 1431, 10, -4 }, { 5939, 10, -4 }, { 2469, 10, -4 }, { 3883, 10, -4 }, { 445, 10, -3 }, { 819, 10, -4 }, { 1979, 10, -4 }, { -8664, 10, -4 }, { -4804, 10, -4 }, { -12199, 10, -4 }, { 11004, 10, -4 }, { 87, 10, -4 }, { -1416, 10, -4 }, { -3104, 10, -4 }, { -6855, 10, -4 }, { 2886, 10, -4 }, { -4643, 10, -4 }, { 6314, 10, -4 }, { -2673, 10, -4 }, { -3826, 10, -4 }, { 7736, 10, -4 }, { -15031, 10, -4 }, { 8172, 10, -4 }, { -4845, 10, -4 }, { 16392, 10, -4 }, { -7839, 10, -4 }, { 8903, 10, -4 }, { 1408, 10, -3 }, { -2681, 10, -4 }, { -11967, 10, -4 }, { 10845, 10, -4 }, { 7267, 10, -4 }, { -5906, 10, -4 }, { -1779, 10, -3 }, { -11029, 10, -4 }, { -20221, 10, -4 }, { 21181, 10, -4 }, { -11595, 10, -4 }, { -9449, 10, -4 }, { 10153, 10, -4 }, { -8548, 10, -4 }, { 7733, 10, -4 }, { -14174, 10, -4 }, { -41, 10, -3 }, { 1252, 10, -3 }, { -25167, 10, -4 }, { 16101, 10, -4 }, { -7049, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B36900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643556, 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 { 45715, 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 { "10162869 55 15339114649949762536", "10209105 3 18338798884931900358", "10299344 5 13695586659499698553", "10580692 12 18411138021800332664", "10670039 82 18341892958166095561", "10674148 151 17458343056929660920", "10883706 142 18272373084356894211", "11211813 89 18408042913821878412", "11408170 108 17060069090388808830", "11409948 35 18338515223521488682", "11443803 9 14045738210327910924", "12373685 5 17060339617620397919", "12758862 11 18412822517038792081", "12758862 56 18187364363043261921", "13885169 127 18410575067552060877", "13914758 101 17632583729893189145", "14123256 10 11240001152993127457", "14142895 15 8502366737702029282", "14216079 64 18411983529837806606", "14251764 46 17489587857175320589", "14294032 229 16878778275900886277", "14347424 109 18059853991818855856", "14428016 86 18411139135325516377", "14671636 106 7925619000485646369", "14675019 173 17821450183544413565", "14856354 85 15285362847358475787", "15131766 46 16340580764720677792", "15183329 4 18409727353198979507", "15347591 1 18120940761460135005", "15461852 350 15482674585033354289", "15510794 2 18408324414552802571", "15773216 30 16226319297365856202", "17686467 74 10879993558469602467", "18335252 98 8574716801521689496", "20105231 36 17167863062802258827", "20621476 8 18259984877338812151", "21049683 271 10809345550548366959", "21792934 111 18202275914818805456", "22224240 67 12463573976165750292", "232437 2 18344146999672471423", "249057 3 18408323306867607645", "28498 318 18409730651422645798", "335352 9 18410857667804694823", "3552219 110 13623527935621914583", "3633792 109 17988649562568729603", "439807 62 18333449816881681874", "474113 269 17203613649352011462", "5381727 24 10159704573729899996", "59682541 35 9871744702754302389", "6009941 240 18335985354544908043", "6081469 158 18410575072121503680", "6394761 36 18411700984944435661", "67123 10 7853853884623725725", "9663363 56 18343301462783542628", "9831232 110 18409176519581097646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 3538, 10, -2 }, { 196, 10, -2 }, { 102, 10, -2 }, { 1996, 10, -2 }, { 11, 10, -1 }, { -7, 10, -2 }, { -245, 10, -2 }, { -207, 10, -2 }, { -67, 10, -2 }, { 27, 10, -2 }, { 133, 10, -2 }, { -1, 10, -1 }, { 207, 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 { 1213726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 140, 39, 46, 17, 47, 102, 111, 82, 138, 145, 90, 123, 137, 105, 34, 75, 25, 107, 150, 38, 158, 79, 87, 92, 115, 19, 101, 143, 66, 78, 130, 68, 54, 29, 156, 109, 136, 20, 55, 119, 117, 77, 133, 122, 124, 58, 118, 41, 26, 80, 89, 59, 14, 149, 100, 108, 125, 30, 60, 32, 106, 94, 99, 121, 36, 152, 65, 95, 73, 116, 86, 98, 71, 97, 141, 131, 157, 5, 110, 8, 127, 113, 61, 4, 135, 148, 88, 33, 69, 56, 10, 155, 44, 45, 114, 153, 15, 132, 144, 3, 120, 126, 35, 7, 43, 103, 57, 27, 1, 85, 42, 70, 31, 93, 37, 84, 9, 63, 50, 129, 62, 48, 12, 112, 21, 51, 154, 96, 16, 40, 24, 128, 64, 76, 91, 146, 52, 28, 11, 72, 18, 74, 53, 67, 134, 147, 22, 142, 49, 139, 151, 83, 104, 13, 23, 6, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "11 -0.14", "12 0.57", "13 0.24", "14 0.11", "15 -0.15", "16 -0.15", "17 0.05", "18 0.09", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.02", "35 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.41", "7 0.3", "9 0.14" } }, { 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 { 88, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 6 14 18 20 rings", "6 1 2 19 21 24 25 rings", "6 11 15 16 27 28 29 rings", "6 17 19 21 22 23 26 rings" } } }, count { heavy-atom 29, 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 2 } } }