PC-Compounds ::= { { id { id cid 21377390 }, 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 }, element { i, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22 }, aid2 { 23, 10, 20, 23, 12, 14, 8, 10, 12, 12, 14, 25, 9, 13, 15, 17, 11, 14, 16, 18, 24, 19, 26, 20, 27, 28, 29, 30, 19, 31, 32, 21, 22, 33, 23, 34 }, order { single, double, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { planar { left 11, ltop 10, lbottom 14, right 16, rtop 27, rbottom 20, parity opposite, 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 }, conformers { { x { { 6774, 10, -3 }, { -8569, 10, -4 }, { 39446, 10, -4 }, { -20904, 10, -4 }, { 23279, 10, -4 }, { -15712, 10, -4 }, { 752, 10, -4 }, { -29634, 10, -4 }, { -3406, 10, -3 }, { -6092, 10, -4 }, { 802, 10, -3 }, { -12726, 10, -4 }, { -3865, 10, -3 }, { 11695, 10, -4 }, { -47499, 10, -4 }, { 179, 10, -2 }, { -2463, 10, -3 }, { -52089, 10, -4 }, { -56515, 10, -4 }, { 32296, 10, -4 }, { 40382, 10, -4 }, { 53332, 10, -4 }, { 52237, 10, -4 }, { -35352, 10, -4 }, { 2857, 10, -4 }, { -51085, 10, -4 }, { 15639, 10, -4 }, { -2023, 10, -3 }, { -1672, 10, -3 }, { -29956, 10, -4 }, { -59105, 10, -4 }, { -66977, 10, -4 }, { 37391, 10, -4 }, { 6228, 10, -3 } }, y { { 447, 10, -3 }, { 16314, 10, -4 }, { 7886, 10, -4 }, { -25423, 10, -4 }, { -17064, 10, -4 }, { -4176, 10, -4 }, { -20978, 10, -4 }, { -15, 10, -3 }, { 10664, 10, -4 }, { 5312, 10, -4 }, { 752, 10, -4 }, { -1739, 10, -3 }, { -7244, 10, -4 }, { -13057, 10, -4 }, { 14387, 10, -4 }, { 9486, 10, -4 }, { 18441, 10, -4 }, { -3522, 10, -4 }, { 7295, 10, -4 }, { 6549, 10, -4 }, { 2234, 10, -4 }, { 829, 10, -4 }, { 4385, 10, -4 }, { -15639, 10, -4 }, { -30523, 10, -4 }, { 22808, 10, -4 }, { 19753, 10, -4 }, { 26775, 10, -4 }, { 12202, 10, -4 }, { 22695, 10, -4 }, { -9031, 10, -4 }, { 10198, 10, -4 }, { 311, 10, -4 }, { -2395, 10, -4 } }, z { { -1711, 10, -3 }, { 9521, 10, -4 }, { -6347, 10, -4 }, { -8459, 10, -4 }, { -966, 10, -4 }, { 407, 10, -4 }, { -3304, 10, -4 }, { 598, 10, -4 }, { -7021, 10, -4 }, { 4587, 10, -4 }, { 3312, 10, -4 }, { -3869, 10, -4 }, { 8534, 10, -4 }, { -404, 10, -4 }, { -6701, 10, -4 }, { 577, 10, -3 }, { -15617, 10, -4 }, { 8852, 10, -4 }, { 1235, 10, -4 }, { 5131, 10, -4 }, { 15386, 10, -4 }, { 9854, 10, -4 }, { -3388, 10, -4 }, { 14601, 10, -4 }, { -6098, 10, -4 }, { -12563, 10, -4 }, { 8534, 10, -4 }, { -10071, 10, -4 }, { -1989, 10, -3 }, { -2421, 10, -3 }, { 15048, 10, -4 }, { 1494, 10, -4 }, { 25596, 10, -4 }, { 14998, 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 "0146316E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 816991, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45673, 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 { "10591671 39 18260841405397133204", "10595046 47 17022901246409625352", "106641 1 13840278008421292133", "10670039 82 18270128916088670900", "12011746 2 18202285796841948056", "12107183 9 16376323357639700312", "12236239 1 17821729446955188168", "12390115 104 18058458612315119937", "12403259 415 18412538829974718336", "12403814 3 18187076265769954919", "12592029 89 18333729091895971754", "12596602 18 16225765215960652496", "12616971 3 17749658663215106242", "12969540 114 18131340895823473959", "13140716 1 18127684044387155081", "13533116 47 17703512082788053734", "13583140 156 17096064923475200503", "14251752 14 18335704923740687182", "14341114 176 17022624165068251376", "14341114 328 17240481394632346609", "15099037 51 18272368693623782288", "15183329 4 16343707603848071772", "15685185 35 16083931648780175524", "15961568 22 17530972362791581140", "1601671 61 18409446981833912216", "17834072 8 17988929972656872910", "19784866 170 18261112963357764683", "200 152 15123512519103351898", "20645477 56 18411414020698872759", "21033648 29 18270663312608957033", "21236236 1 18129373959969390567", "21267235 1 18200037377505485547", "2215653 11 17489595558774278092", "22182313 1 18265612091654973143", "23198884 109 15841552976962987567", "23402539 116 17846208973261122949", "23557571 272 17895192165034569437", "23559900 14 18120643635449077010", "23569914 152 16263207710113604813", "23569914 2 16013485920765036652", "23569943 247 16772688598033901422", "3004659 81 18335703802928588238", "335352 9 18272369789230683524", "3545911 37 18343586243904194630", "3759504 43 18187083983278144419", "4325135 7 17458068174664354941", "5104073 3 18189620432845346987", "5385378 56 18271531883792394883", "542803 24 17821446872245264680", "57527585 21 18120065335699518861", "59755656 215 18202007595068141134", "59755656 520 17632304475399096823", "633830 44 17703779371271234840", "6669772 16 18059580152872583030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45183, 10, -2 }, { 1452, 10, -2 }, { 185, 10, -2 }, { 13, 10, -1 }, { 1083, 10, -2 }, { 58, 10, -2 }, { 9, 10, -2 }, { -436, 10, -2 }, { 215, 10, -2 }, { -144, 10, -2 }, { 68, 10, -2 }, { 132, 10, -2 }, { -2, 10, -1 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 969877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2544, 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 "2012.02.08" }, value ivec { 1, 6, 4, 7, 3, 8, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.03", "10 0.62", "11 0.03", "12 0.69", "13 -0.15", "14 0.62", "15 -0.15", "16 -0.11", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.17", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "3 -0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.12", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 20 21 22 23 rings", "6 6 7 10 11 12 14 rings", "6 8 9 13 15 18 19 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 3 } } }