PC-Compounds ::= { { id { id cid 41011070 }, 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 }, element { br, s, 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, 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, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 5, 6, 8, 24, 17, 19, 11, 13, 14, 16, 43, 10, 11, 15, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 16, 17, 40, 41, 42, 19, 18, 20, 21, 20, 22, 23, 44, 25, 45, 25, 46, 26, 27, 47, 28, 48, 29, 49, 30, 50, 30, 51 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 15, bottom 11, below 31, 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 }, conformers { { x { { -73271, 10, -4 }, { -12633, 10, -4 }, { 28496, 10, -4 }, { 14954, 10, -4 }, { -12593, 10, -4 }, { -7802, 10, -4 }, { 2416, 10, -4 }, { -5066, 10, -4 }, { 1738, 10, -4 }, { -6305, 10, -4 }, { -543, 10, -4 }, { -3185, 10, -4 }, { -5308, 10, -4 }, { 11156, 10, -4 }, { -191, 10, -3 }, { 8348, 10, -4 }, { 25329, 10, -4 }, { 35553, 10, -4 }, { 18184, 10, -4 }, { 32127, 10, -4 }, { 48857, 10, -4 }, { 41941, 10, -4 }, { 58624, 10, -4 }, { -29263, 10, -4 }, { 55172, 10, -4 }, { -38126, 10, -4 }, { -33518, 10, -4 }, { -51242, 10, -4 }, { -46634, 10, -4 }, { -55496, 10, -4 }, { 12365, 10, -4 }, { -3989, 10, -4 }, { -17053, 10, -4 }, { 5644, 10, -4 }, { -1097, 10, -3 }, { -9512, 10, -4 }, { 7233, 10, -4 }, { -15966, 10, -4 }, { -2316, 10, -4 }, { -12477, 10, -4 }, { -53, 10, -4 }, { 409, 10, -3 }, { -10945, 10, -4 }, { 51823, 10, -4 }, { 39483, 10, -4 }, { 68932, 10, -4 }, { 6279, 10, -3 }, { -35001, 10, -4 }, { -26754, 10, -4 }, { -58019, 10, -4 }, { -49783, 10, -4 } }, y { { -796, 10, -4 }, { 20905, 10, -4 }, { -21544, 10, -4 }, { 29654, 10, -4 }, { 34422, 10, -4 }, { 18286, 10, -4 }, { -16472, 10, -4 }, { 10492, 10, -4 }, { -39581, 10, -4 }, { -43559, 10, -4 }, { -24778, 10, -4 }, { -34233, 10, -4 }, { -19611, 10, -4 }, { -6006, 10, -4 }, { -48485, 10, -4 }, { 6977, 10, -4 }, { -9812, 10, -4 }, { 832, 10, -4 }, { 17966, 10, -4 }, { 14218, 10, -4 }, { -26, 10, -2 }, { 2417, 10, -3 }, { 7335, 10, -4 }, { 14948, 10, -4 }, { 20695, 10, -4 }, { 20348, 10, -4 }, { 4856, 10, -4 }, { 15653, 10, -4 }, { 159, 10, -4 }, { 5559, 10, -4 }, { -41163, 10, -4 }, { -5389, 10, -3 }, { -43167, 10, -4 }, { -21913, 10, -4 }, { -23096, 10, -4 }, { -36782, 10, -4 }, { -35723, 10, -4 }, { -17815, 10, -4 }, { -13324, 10, -4 }, { -47421, 10, -4 }, { -5902, 10, -3 }, { -45892, 10, -4 }, { 2844, 10, -4 }, { -12942, 10, -4 }, { 34654, 10, -4 }, { 4647, 10, -4 }, { 28412, 10, -4 }, { 28165, 10, -4 }, { 456, 10, -4 }, { 19955, 10, -4 }, { -7725, 10, -4 } }, z { { -283, 10, -4 }, { -3446, 10, -4 }, { -1708, 10, -4 }, { 5725, 10, -4 }, { 1827, 10, -4 }, { -16873, 10, -4 }, { 3499, 10, -4 }, { 7488, 10, -4 }, { -4799, 10, -4 }, { 7668, 10, -4 }, { -8195, 10, -4 }, { 19365, 10, -4 }, { 15521, 10, -4 }, { 2979, 10, -4 }, { -16654, 10, -4 }, { 4717, 10, -4 }, { 23, 10, -4 }, { -785, 10, -4 }, { 4006, 10, -4 }, { 1133, 10, -4 }, { -3512, 10, -4 }, { 333, 10, -4 }, { -4303, 10, -4 }, { -2574, 10, -4 }, { -2384, 10, -4 }, { 6746, 10, -4 }, { -11211, 10, -4 }, { 7431, 10, -4 }, { -10527, 10, -4 }, { -1206, 10, -4 }, { -2585, 10, -4 }, { 10514, 10, -4 }, { 5486, 10, -4 }, { -16793, 10, -4 }, { -11184, 10, -4 }, { 27938, 10, -4 }, { 22473, 10, -4 }, { 13649, 10, -4 }, { 23998, 10, -4 }, { -19332, 10, -4 }, { -14314, 10, -4 }, { -2544, 10, -3 }, { 10932, 10, -4 }, { -5051, 10, -4 }, { 1793, 10, -4 }, { -642, 10, -3 }, { -3004, 10, -4 }, { 1361, 10, -3 }, { -18486, 10, -4 }, { 1476, 10, -3 }, { -17313, 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 "0271C77E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778391, 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 { 55864, 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 { "10119406 146 18409454653299936166", "11135609 187 18412261739874994712", "11421498 54 17703512073992073073", "11488393 25 18120086178579433371", "11578080 2 17057791091411137626", "11991303 11 17968664933374080078", "12058002 1 17557182589467562969", "12107183 9 17264418635544482889", "12156800 1 17827952772425079511", "12236239 1 17846782884003265097", "12553582 1 16392678438589039955", "12788726 201 17976523233035289706", "13402501 40 18334580170004628065", "1361 2 18411139138660699569", "13692114 37 18199736102180758442", "14040221 310 17556292110383656532", "14787075 74 18412543197597703569", "14790565 3 18412830170148578673", "15927050 60 17762904663983515797", "16728300 4 17244958486470601306", "17980427 23 12179852671661800649", "19319366 153 18335974299109365847", "20028762 73 18343016662342108855", "20567600 347 18262803964711982723", "21133410 62 18116410675492981983", "21133410 90 17200247129595133283", "21197605 99 18338242664965352667", "21344244 181 18131082514991890046", "21421861 104 17977951185602341841", "21521721 280 18412267259197659329", "22956985 138 17680977496817903578", "23516275 137 17344937203096160071", "3178227 256 18409174324593963241", "335352 9 18410299104104886300", "3383291 50 18265328414173364994", "3737641 26 18124322606066794063", "4258327 124 17459768097404359532", "4280585 95 17042318338072634158", "4461854 278 18197514011780265219", "469060 322 16443893003143121431", "484989 97 18336559282055131050", "5171179 24 17409082943172392120", "5486654 2 18409169938889223132", "6669772 16 18334856095942173122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59374, 10, -2 }, { 1221, 10, -2 }, { 53, 10, -1 }, { 122, 10, -2 }, { 866, 10, -2 }, { 712, 10, -2 }, { 4, 10, -2 }, { -886, 10, -2 }, { -145, 10, -2 }, { -54, 10, -2 }, { -13, 10, -2 }, { 57, 10, -2 }, { 95, 10, -2 }, { -1, 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 { 1266246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 335, 10, 0 } } } } }, 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, 31, 20, 11, 18, 30, 26, 8, 10, 25, 3, 5, 4, 19, 7, 9, 12, 27, 16, 13, 14, 6, 32, 21, 17, 24, 15, 29, 2, 28, 22, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "11 0.37", "13 0.37", "14 0.11", "16 0.21", "17 0.47", "18 0.09", "19 0.47", "2 1.45", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "4 -0.57", "43 0.42", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.65", "7 -0.84", "8 -0.75" } }, { 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 { 52, 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 { "11", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "6 14 16 17 18 19 20 rings", "6 18 20 21 22 23 25 rings", "6 24 26 27 28 29 30 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 3 } } }