PC-Compounds ::= { { id { id cid 61070572 }, 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 }, element { s, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 13, 16, 19, 14, 33, 14, 13, 15, 7, 8, 11, 12, 9, 21, 22, 10, 23, 24, 10, 25, 26, 27, 28, 13, 29, 30, 14, 31, 32, 16, 17, 18, 19, 34, 20, 35, 20, 36 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -7922, 10, -4 }, { -53696, 10, -4 }, { 18319, 10, -4 }, { 34669, 10, -4 }, { -717, 10, -3 }, { 22995, 10, -4 }, { 3797, 10, -3 }, { 1894, 10, -3 }, { 40643, 10, -4 }, { 31945, 10, -4 }, { 14698, 10, -4 }, { 20926, 10, -4 }, { 92, 10, -4 }, { 25663, 10, -4 }, { -20189, 10, -4 }, { -22561, 10, -4 }, { -30896, 10, -4 }, { -35232, 10, -4 }, { -43538, 10, -4 }, { -45654, 10, -4 }, { 44375, 10, -4 }, { 40634, 10, -4 }, { 127, 10, -2 }, { 13518, 10, -4 }, { 37455, 10, -4 }, { 51222, 10, -4 }, { 36508, 10, -4 }, { 30425, 10, -4 }, { 18435, 10, -4 }, { 15737, 10, -4 }, { 26699, 10, -4 }, { 10447, 10, -4 }, { 21114, 10, -4 }, { -29355, 10, -4 }, { -3696, 10, -3 }, { -55542, 10, -4 } }, y { { 15598, 10, -4 }, { -13847, 10, -4 }, { 29021, 10, -4 }, { 2197, 10, -3 }, { -9077, 10, -4 }, { -4467, 10, -4 }, { -5575, 10, -4 }, { -18609, 10, -4 }, { -20498, 10, -4 }, { -26473, 10, -4 }, { -421, 10, -4 }, { 5917, 10, -4 }, { 712, 10, -4 }, { 19496, 10, -4 }, { -469, 10, -3 }, { 8628, 10, -4 }, { -12359, 10, -4 }, { 14521, 10, -4 }, { -6556, 10, -4 }, { 6712, 10, -4 }, { -1688, 10, -4 }, { -348, 10, -4 }, { -23816, 10, -4 }, { -18593, 10, -4 }, { -24098, 10, -4 }, { -22951, 10, -4 }, { -24828, 10, -4 }, { -37227, 10, -4 }, { 8866, 10, -4 }, { -8018, 10, -4 }, { 3176, 10, -4 }, { 6424, 10, -4 }, { 38072, 10, -4 }, { -22733, 10, -4 }, { 24873, 10, -4 }, { 11076, 10, -4 } }, z { { 11544, 10, -4 }, { -9147, 10, -4 }, { -13092, 10, -4 }, { 1087, 10, -4 }, { 407, 10, -3 }, { 27, 10, -4 }, { 369, 10, -3 }, { -478, 10, -3 }, { 5007, 10, -4 }, { -5893, 10, -4 }, { 12294, 10, -4 }, { -11068, 10, -4 }, { 8942, 10, -4 }, { -679, 10, -3 }, { 2144, 10, -4 }, { 5681, 10, -4 }, { -2943, 10, -4 }, { 431, 10, -3 }, { -4335, 10, -4 }, { -749, 10, -4 }, { -4328, 10, -4 }, { 12937, 10, -4 }, { 2577, 10, -4 }, { -14295, 10, -4 }, { 14859, 10, -4 }, { 3707, 10, -4 }, { -15727, 10, -4 }, { -4595, 10, -4 }, { 16769, 10, -4 }, { 20164, 10, -4 }, { -19991, 10, -4 }, { -14223, 10, -4 }, { -10544, 10, -4 }, { -5773, 10, -4 }, { 7089, 10, -4 }, { -1888, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A3DCEC00000001" }, { 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 { 444395, 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 { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18201435840400127123", "10759866 29 18342461494848075782", "116883 192 18192997015447460092", "12670546 177 18334570283137560279", "13009979 54 18129676179321175296", "13760787 5 18411421718029288555", "13899415 180 18041551430614681686", "14115302 16 18202003196414909931", "14181834 199 18335149682821045420", "14250199 8 18261402147447402153", "14251739 40 18410012126204184316", "14863182 85 17203614765922553582", "15196674 1 18201435835773032467", "15536298 74 18409731767924504920", "15848702 151 18334011675074243837", "17349148 13 18412542085216738603", "17492 89 18412830166075287543", "1813 80 18262515863001654378", "18186145 218 17385726889588776115", "18222031 100 18266462014882319498", "18681886 176 18201716267600107002", "18915474 69 18342173375815433595", "192875 21 18408887304471230922", "19422 9 18343023276913114737", "200 152 18272366451782781011", "20281475 54 18201720661224732067", "20626108 58 18337942386273569802", "20645477 70 18408322198275779131", "20715895 44 17982732970451852001", "21267235 1 18343308037397895131", "221490 88 18336555983388158139", "22393880 68 18271254914431212508", "2255824 54 18333736801626180634", "23402539 116 18265045839077728034", "23419403 2 17840836644111583368", "23557571 272 16844453717493533752", "23559900 14 18272365326564640194", "23598291 2 18267881500913887744", "3004659 81 18412542089764913155", "3052486 1 14997108186649185804", "3060560 45 17603861191709437002", "3082319 5 18413112774896204481", "312423 11 18341628005083910387", "4409770 3 17036129204799886078", "474 4 17896038913325665540", "5104073 3 18343584036428175027", "5281201 14 18260547810038472573", "53777708 50 18342185461716254689", "633830 44 18040155098324206993", "67856867 119 18340762728087809640", "6992083 37 17908723742920856480", "7164475 11 18341897346604423569", "7364860 26 18411704292285739208", "7615 1 18129962086451213712", "9709674 26 18412270514577465787", "9971528 1 18336263445166166138", "9981440 41 17902796602311572200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39145, 10, -2 }, { 929, 10, -2 }, { 264, 10, -2 }, { 109, 10, -2 }, { 715, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -319, 10, -2 }, { 138, 10, -2 }, { -237, 10, -2 }, { 73, 10, -2 }, { -26, 10, -2 }, { 31, 10, -2 }, { -111, 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 { 83567, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2201, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 31, 3, 30, 12, 15, 27, 5, 16, 34, 23, 29, 38, 13, 22, 26, 39, 32, 37, 10, 36, 17, 25, 18, 8, 35, 21, 28, 9, 19, 4, 33, 2, 20, 11, 14, 24, 7 } } } } }, 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 { "19", "1 -0.08", "11 0.18", "12 0.06", "13 0.2", "14 0.66", "15 0.23", "16 0.04", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "3 -0.65", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57" } }, { 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 { 5, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 14 anion", "5 1 5 13 15 16 rings", "5 6 7 8 9 10 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }