PC-Compounds ::= { { id { id cid 57682513 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 15, 7, 8, 28, 11, 13, 16, 9, 14, 15, 43, 44, 9, 10, 26, 12, 15, 27, 11, 29, 30, 31, 18, 19, 14, 17, 20, 32, 33, 34, 21, 35, 23, 36, 24, 37, 22, 38, 22, 39, 40, 25, 41, 25, 42, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 15, bottom 12, below 27, 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 }, conformers { { x { { 6928, 10, -4 }, { -25579, 10, -4 }, { -11605, 10, -4 }, { 26743, 10, -4 }, { 14801, 10, -4 }, { -9838, 10, -4 }, { -5427, 10, -4 }, { -16847, 10, -4 }, { 8355, 10, -4 }, { -4561, 10, -4 }, { 13983, 10, -4 }, { -30191, 10, -4 }, { 33828, 10, -4 }, { 27628, 10, -4 }, { -18015, 10, -4 }, { 32899, 10, -4 }, { 46725, 10, -4 }, { -33679, 10, -4 }, { -3899, 10, -3 }, { 34368, 10, -4 }, { 53333, 10, -4 }, { 47158, 10, -4 }, { -45968, 10, -4 }, { -5128, 10, -3 }, { -54768, 10, -4 }, { -1129, 10, -3 }, { -9765, 10, -4 }, { -4866, 10, -4 }, { -14524, 10, -4 }, { 214, 10, -4 }, { 1375, 10, -4 }, { 34997, 10, -4 }, { 42116, 10, -4 }, { 26241, 10, -4 }, { 51916, 10, -4 }, { -26919, 10, -4 }, { -36658, 10, -4 }, { 29624, 10, -4 }, { 63305, 10, -4 }, { 52278, 10, -4 }, { -48687, 10, -4 }, { -58151, 10, -4 }, { -3623, 10, -4 }, { -9743, 10, -4 }, { -6434, 10, -3 } }, y { { 28331, 10, -4 }, { -30352, 10, -4 }, { -5826, 10, -4 }, { 16974, 10, -4 }, { -5021, 10, -4 }, { -28058, 10, -4 }, { 7304, 10, -4 }, { -8164, 10, -4 }, { 6133, 10, -4 }, { 11833, 10, -4 }, { 1832, 10, -3 }, { -1369, 10, -4 }, { 4678, 10, -4 }, { -6025, 10, -4 }, { -23222, 10, -4 }, { 28315, 10, -4 }, { 2926, 10, -4 }, { 3046, 10, -4 }, { 472, 10, -4 }, { -18262, 10, -4 }, { -9307, 10, -4 }, { -19907, 10, -4 }, { 9304, 10, -4 }, { 6729, 10, -4 }, { 11146, 10, -4 }, { 14784, 10, -4 }, { -4348, 10, -4 }, { -13015, 10, -4 }, { 12594, 10, -4 }, { 21667, 10, -4 }, { 4903, 10, -4 }, { 25646, 10, -4 }, { 31114, 10, -4 }, { 36995, 10, -4 }, { 10938, 10, -4 }, { 1657, 10, -4 }, { -2994, 10, -4 }, { -26621, 10, -4 }, { -10534, 10, -4 }, { -2943, 10, -3 }, { 12738, 10, -4 }, { 813, 10, -3 }, { -22123, 10, -4 }, { -37944, 10, -4 }, { 16009, 10, -4 } }, z { { 566, 10, -4 }, { 3869, 10, -4 }, { 12616, 10, -4 }, { -4509, 10, -4 }, { 8666, 10, -4 }, { -12692, 10, -4 }, { 13589, 10, -4 }, { -78, 10, -3 }, { 7697, 10, -4 }, { 28042, 10, -4 }, { 851, 10, -4 }, { -3063, 10, -4 }, { -3432, 10, -4 }, { 3155, 10, -4 }, { -2697, 10, -4 }, { -11293, 10, -4 }, { -8706, 10, -4 }, { -15826, 10, -4 }, { 7601, 10, -4 }, { 4367, 10, -4 }, { -7435, 10, -4 }, { -9, 10, -2 }, { -17926, 10, -4 }, { 5502, 10, -4 }, { -7261, 10, -4 }, { 8145, 10, -4 }, { -8258, 10, -4 }, { 15246, 10, -4 }, { 32532, 10, -4 }, { 28776, 10, -4 }, { 3412, 10, -3 }, { -21697, 10, -4 }, { -61, 10, -2 }, { -11298, 10, -4 }, { -13887, 10, -4 }, { -24221, 10, -4 }, { 17629, 10, -4 }, { 9461, 10, -4 }, { -1156, 10, -3 }, { 99, 10, -4 }, { -27864, 10, -4 }, { 13796, 10, -4 }, { -1809, 10, -3 }, { -14975, 10, -4 }, { -8897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03702A5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693441, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 15502661459725721281", "10366900 7 16630531726361462362", "107951 10 17822014203039740787", "11578080 2 17985817361853842280", "12236239 1 18060143115240789985", "12363563 72 16415479376059461480", "12553582 1 18412825751090922282", "12670545 2 18412830153353357438", "12788726 201 17631746979642795873", "128238 76 11242557530307497161", "13004483 165 18264758866964878290", "13224815 77 11386354942100060303", "13583140 156 17967545570628872027", "13944108 23 16960388289812427773", "14115302 16 18273495684557696362", "14251757 17 18042114375956884588", "15099037 51 18409445856383649647", "15183329 4 18337110068528807533", "16752209 62 17988078881214928259", "17349148 13 17775291538331542760", "20775438 99 17193148704079733895", "21033648 29 17968081015770115141", "21069387 34 16343410808712537803", "21781051 124 17917423294475501799", "221357 26 18187921751394102573", "22393880 68 18196665209797618620", "23402539 116 17917993824096289809", "23559900 14 18201996668708205120", "2637199 183 17968649433237729857", "3004659 81 18343019978294069118", "3009799 131 18113899343526255524", "3027735 51 17984986990177423829", "339767 52 18343579630060942054", "340366 18 18335138712920709735", "350125 39 18339081596806301627", "3729539 64 18045221544209377915", "392239 28 9655281662007541941", "4098825 35 16443072677696122654", "44062 13 18410013268639734879", "46194498 28 17749678496688439668", "6287921 2 17463982619482720877", "633830 44 17095801134952508932", "6442390 28 15430040937494266545", "7399639 24 17401769017414485649", "9981440 41 15905111522570686955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 1127, 10, -2 }, { 281, 10, -2 }, { 161, 10, -2 }, { 139, 10, -2 }, { 53, 10, -2 }, { 6, 10, -1 }, { 7, 10, -2 }, { -43, 10, -1 }, { -13, 10, -1 }, { -53, 10, -2 }, { 103, 10, -2 }, { -55, 10, -2 }, { -25, 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 { 1041824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 56, 68, 39, 66, 27, 60, 64, 8, 31, 55, 5, 61, 29, 13, 51, 43, 28, 69, 65, 58, 26, 3, 30, 9, 70, 38, 33, 54, 53, 59, 25, 19, 37, 15, 67, 49, 62, 52, 12, 24, 22, 57, 18, 44, 50, 20, 11, 21, 63, 42, 23, 4, 35, 10, 47, 16, 48, 41, 14, 34, 6, 45, 7, 2, 17, 46, 40, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "11 0.63", "12 -0.14", "13 0.12", "14 0.18", "15 0.57", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.36", "3 -0.9", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "45 0.15", "5 -0.63", "6 -0.8", "7 0.33", "8 0.47", "9 0.39" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 donor", "6 12 18 19 23 24 25 rings", "6 13 14 17 20 21 22 rings", "6 4 5 9 11 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 23 } } }