PC-Compounds ::= { { id { id cid 1602677 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23 }, aid2 { 7, 14, 14, 33, 34, 17, 20, 6, 7, 9, 8, 11, 10, 10, 13, 12, 15, 17, 16, 24, 14, 20, 25, 26, 27, 28, 29, 30, 18, 19, 21, 31, 22, 32, 23, 35, 23, 36, 37 }, order { single, double, single, single, single, triple, triple, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 11, rtop 16, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { -25376, 10, -4 }, { -22858, 10, -4 }, { -5168, 10, -3 }, { 11738, 10, -4 }, { -5445, 10, -4 }, { -3493, 10, -4 }, { -19252, 10, -4 }, { -16764, 10, -4 }, { 2911, 10, -4 }, { -26163, 10, -4 }, { 8184, 10, -4 }, { -301, 10, -3 }, { -18835, 10, -4 }, { -16951, 10, -4 }, { 17763, 10, -4 }, { 21525, 10, -4 }, { -40173, 10, -4 }, { 27791, 10, -4 }, { 27594, 10, -4 }, { 5155, 10, -4 }, { 40437, 10, -4 }, { 40239, 10, -4 }, { 46661, 10, -4 }, { 8442, 10, -4 }, { -14322, 10, -4 }, { -29443, 10, -4 }, { -14318, 10, -4 }, { 22248, 10, -4 }, { 21026, 10, -4 }, { 21008, 10, -4 }, { 23074, 10, -4 }, { 2273, 10, -3 }, { -20948, 10, -4 }, { -20965, 10, -4 }, { 45441, 10, -4 }, { 45093, 10, -4 }, { 56506, 10, -4 } }, y { { -13089, 10, -4 }, { -36614, 10, -4 }, { 15089, 10, -4 }, { -441, 10, -2 }, { 8, 10, -2 }, { 15279, 10, -4 }, { -1142, 10, -4 }, { 21507, 10, -4 }, { -10177, 10, -4 }, { 11823, 10, -4 }, { 21834, 10, -4 }, { -22799, 10, -4 }, { 36283, 10, -4 }, { -23708, 10, -4 }, { -8775, 10, -4 }, { 15621, 10, -4 }, { 13615, 10, -4 }, { 12966, 10, -4 }, { 12534, 10, -4 }, { -34593, 10, -4 }, { 7079, 10, -4 }, { 6647, 10, -4 }, { 3919, 10, -4 }, { 32707, 10, -4 }, { 40801, 10, -4 }, { 38977, 10, -4 }, { 40811, 10, -4 }, { -18863, 10, -4 }, { -7269, 10, -4 }, { -679, 10, -3 }, { 15442, 10, -4 }, { 14688, 10, -4 }, { -41991, 10, -4 }, { -42012, 10, -4 }, { 4965, 10, -4 }, { 4201, 10, -4 }, { -665, 10, -4 } }, z { { 2, 10, -3 }, { 57, 10, -4 }, { 3, 10, -4 }, { 43, 10, -4 }, { -5, 10, -4 }, { -18, 10, -4 }, { 2, 10, -4 }, { -2, 10, -3 }, { 5, 10, -4 }, { -1, 10, -3 }, { -25, 10, -4 }, { 24, 10, -4 }, { -28, 10, -4 }, { 35, 10, -4 }, { -1, 10, -4 }, { -21, 10, -4 }, { -2, 10, -4 }, { 12057, 10, -4 }, { -12097, 10, -4 }, { 35, 10, -4 }, { 12059, 10, -4 }, { -12096, 10, -4 }, { -17, 10, -4 }, { -2, 10, -3 }, { -8923, 10, -4 }, { -27, 10, -4 }, { 8861, 10, -4 }, { 271, 10, -4 }, { -10149, 10, -4 }, { 10057, 10, -4 }, { 21535, 10, -4 }, { -21581, 10, -4 }, { 8466, 10, -4 }, { -8342, 10, -4 }, { 21463, 10, -4 }, { -21498, 10, -4 }, { -16, 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 "0018747500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1518121, 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 { 35619, 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 { "10319926 262 18198600299271614544", "10411042 1 17762056944692037730", "10693767 8 17699271480956680351", "10967382 1 18338517413336838661", "1100329 8 18339363075613859985", "11582403 64 16838762671521502760", "116883 192 17908425006164439478", "11963148 33 18333728040347078059", "12236239 1 17748828523251703204", "12553582 1 17690283037670366102", "12592029 89 18337395933088727977", "12788726 201 17902235846975181674", "13140716 1 18268428104327756497", "13583140 156 14332032401958342382", "138480 1 17474106497175062755", "14790565 3 18338812142979419961", "15042514 8 18336829792095781867", "16752209 62 18265892638924321002", "16945 1 18266740362246736069", "19591789 44 18194969547501673980", "20028762 73 18056764449991845423", "20510252 161 18198908200200681056", "20642791 178 17615423462924253060", "20739085 24 17904508228399367081", "20775438 99 16257814064793325023", "20905425 154 17910397186701755148", "21524375 3 18272091556505881988", "21781051 124 18115894973703948555", "22182313 1 18267325204287021951", "22956985 138 17753886108777021067", "23184049 29 17978224190745399152", "2334 1 18266459991266576519", "23366157 5 17754747026117071266", "23559900 14 17689985740250349905", "2748010 2 18339654411592447399", "3084891 72 18411699897980235876", "3091708 16 9270933057455688217", "335352 9 18410573976888947868", "350125 39 18121784915448878037", "352729 6 18337398222301073605", "43471831 8 18338234834664608128", "465052 167 17603878801217840321", "5265222 85 18338248124263859804", "58807428 26 18410849949759137010", "59755656 215 18266458711493293501", "7364860 26 18124311601733055122", "81228 2 17981324804671311218", "9709674 26 18272653501938310900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45341, 10, -2 }, { 718, 10, -2 }, { 456, 10, -2 }, { 87, 10, -2 }, { 96, 10, -2 }, { 479, 10, -2 }, { 0, 10, 0 }, { -408, 10, -2 }, { -1, 10, -2 }, { -234, 10, -2 }, { -2, 10, -2 }, { 91, 10, -2 }, { -26, 10, -2 }, { 2, 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 { 1016495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.62", "10 0.04", "11 -0.18", "12 0.07", "13 0.14", "14 0.41", "15 0.14", "16 0.03", "17 0.49", "18 -0.15", "19 -0.15", "2 -0.9", "20 0.48", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "3 -0.56", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "4 -0.56", "5 0.03", "6 -0.03", "7 0.34", "8 -0.14", "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 { 1, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "3 1 2 14 cation", "5 5 6 7 8 10 rings", "6 1 5 7 9 12 14 rings", "6 16 18 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }