PC-Compounds ::= { { id { id cid 70244330 }, 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 { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 11, 14, 27, 7, 17, 12, 35, 36, 6, 7, 10, 8, 9, 11, 12, 23, 13, 24, 16, 25, 15, 15, 26, 18, 19, 28, 17, 29, 30, 20, 31, 21, 32, 22, 33, 22, 34, 37 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 37 }, conformers { { x { { 2258, 10, -4 }, { 1846, 10, -3 }, { -123, 10, -4 }, { -35728, 10, -4 }, { -17943, 10, -4 }, { -22455, 10, -4 }, { -4724, 10, -4 }, { -26893, 10, -4 }, { -22366, 10, -4 }, { -27025, 10, -4 }, { 5492, 10, -4 }, { -31244, 10, -4 }, { -26714, 10, -4 }, { 30327, 10, -4 }, { -31157, 10, -4 }, { -22671, 10, -4 }, { -9241, 10, -4 }, { 29914, 10, -4 }, { 42424, 10, -4 }, { 416, 10, -2 }, { 5411, 10, -3 }, { 53697, 10, -4 }, { -26983, 10, -4 }, { -18931, 10, -4 }, { -37524, 10, -4 }, { -26641, 10, -4 }, { 19663, 10, -4 }, { -34519, 10, -4 }, { -29571, 10, -4 }, { -534, 10, -3 }, { 20951, 10, -4 }, { 42885, 10, -4 }, { 41293, 10, -4 }, { 63531, 10, -4 }, { -38891, 10, -4 }, { -35804, 10, -4 }, { 62795, 10, -4 } }, y { { -6464, 10, -4 }, { 8663, 10, -4 }, { 27681, 10, -4 }, { -29948, 10, -4 }, { 12076, 10, -4 }, { -151, 10, -3 }, { 15131, 10, -4 }, { -9134, 10, -4 }, { -6983, 10, -4 }, { 22576, 10, -4 }, { 4788, 10, -4 }, { -22232, 10, -4 }, { -20082, 10, -4 }, { 93, 10, -3 }, { -27706, 10, -4 }, { 35625, 10, -4 }, { 37628, 10, -4 }, { -12364, 10, -4 }, { 6611, 10, -4 }, { -19981, 10, -4 }, { -1004, 10, -4 }, { -143, 10, -2 }, { -4902, 10, -4 }, { -118, 10, -3 }, { 20773, 10, -4 }, { -24345, 10, -4 }, { 18265, 10, -4 }, { -37901, 10, -4 }, { 43966, 10, -4 }, { 47615, 10, -4 }, { -17462, 10, -4 }, { 1696, 10, -3 }, { -30335, 10, -4 }, { 3417, 10, -4 }, { -39441, 10, -4 }, { -25988, 10, -4 }, { -20229, 10, -4 } }, z { { 6978, 10, -4 }, { -722, 10, -4 }, { 3899, 10, -4 }, { 16665, 10, -4 }, { -939, 10, -4 }, { -3036, 10, -4 }, { 1873, 10, -4 }, { 7769, 10, -4 }, { -15867, 10, -4 }, { -1724, 10, -4 }, { 2887, 10, -4 }, { 5744, 10, -4 }, { -17892, 10, -4 }, { -524, 10, -4 }, { -7087, 10, -4 }, { 299, 10, -4 }, { 3057, 10, -4 }, { 3678, 10, -4 }, { -4518, 10, -4 }, { 3883, 10, -4 }, { -4311, 10, -4 }, { -113, 10, -4 }, { 17797, 10, -4 }, { -24398, 10, -4 }, { -39, 10, -2 }, { -27881, 10, -4 }, { -3886, 10, -4 }, { -8795, 10, -4 }, { -264, 10, -4 }, { 4714, 10, -4 }, { 6911, 10, -4 }, { -7812, 10, -4 }, { 7151, 10, -4 }, { -742, 10, -3 }, { 15196, 10, -4 }, { 2597, 10, -3 }, { 46, 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 "042FD7EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864881, 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 { 40596, 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 { "10483366 6 17985801832253874695", "10616163 171 18340486660601635566", "107951 10 18048041774670784807", "11036077 51 18121216476611369425", "11045515 52 18114461253137885684", "11578080 2 17560502010729015945", "12553582 1 18268143330515312962", "12633257 1 16702030828015477747", "12714826 92 18060701680280274928", "12788726 201 18266444439490632875", "12969540 37 17324652570467357131", "13140716 1 18341899605725624961", "13167823 11 18336828594316974774", "13544653 18 18337107989954455910", "13583140 156 17631432515813029074", "13631057 29 18411136961581564450", "138480 1 16033237066429860203", "13911987 19 17322970304850195100", "14251757 5 18335695018881522821", "14790565 3 17908988707854176153", "14844126 61 18341038640844722562", "15042514 8 18410580552668442145", "15250474 111 18263071120953907634", "17492 89 18409733928900099534", "1813 80 18056777626254573207", "18927931 339 18342460327044434046", "20101258 96 18339931501391874112", "20291156 8 18340485668210716246", "21133410 38 15962331387001746538", "221490 88 18411702110616465120", "22224240 67 17984149163151574457", "23557571 272 18272654502618218020", "23558518 356 18187374207651466968", "23559900 14 18199179600001714704", "23598288 3 18411429396777063117", "23728640 28 18268424625377216715", "3421961 26 17977954806228117299", "3759504 43 18117839893930998213", "44062 13 18270122280342833550", "463206 1 18119249708045226482", "5104073 3 18412540982301408288", "5309563 4 18266462203138518867", "5364581 5 18127946729858035280", "559249 180 18049998896983909154", "633830 44 17313960597829515352", "70251023 43 17979902032984610255", "7970288 3 18267585895437744830", "81228 2 18268404928969005401", "84936 182 10811269721961534567", "9709674 26 18199188378424354886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 941, 10, -2 }, { 419, 10, -2 }, { 111, 10, -2 }, { 1562, 10, -2 }, { 234, 10, -2 }, { -18, 10, -2 }, { -578, 10, -2 }, { -45, 10, -2 }, { -53, 10, -1 }, { 54, 10, -2 }, { -107, 10, -2 }, { -85, 10, -2 }, { -14, 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 { 952306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 5, 13, 20, 23, 21, 25, 19, 10, 24, 2, 8, 12, 9, 22, 4, 6, 27, 17, 29, 31, 28, 15, 16, 26, 30, 18, 3, 14, 11 } } } } }, 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 -0.57", "10 -0.15", "11 0.54", "12 0.1", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "4 -0.9", "7 0.4", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 18 19 20 21 22 rings", "6 3 5 7 10 16 17 rings", "6 6 8 9 12 13 15 rings" } } }, count { heavy-atom 22, 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 } } }