PC-Compounds ::= { { id { id cid 56840779 }, 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, 46 }, element { o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 23, 18, 24, 6, 7, 29, 10, 14, 6, 8, 25, 26, 27, 28, 9, 11, 12, 13, 10, 15, 17, 14, 30, 16, 31, 19, 32, 22, 20, 33, 18, 21, 34, 19, 35, 21, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 5166, 10, -3 }, { 64219, 10, -4 }, { -12686, 10, -4 }, { -46226, 10, -4 }, { 10917, 10, -4 }, { 556, 10, -4 }, { -24164, 10, -4 }, { 25131, 10, -4 }, { -37072, 10, -4 }, { -47966, 10, -4 }, { -2234, 10, -3 }, { 31966, 10, -4 }, { 3143, 10, -3 }, { -33606, 10, -4 }, { -39255, 10, -4 }, { 45099, 10, -4 }, { -60787, 10, -4 }, { 51399, 10, -4 }, { 44564, 10, -4 }, { -52184, 10, -4 }, { -6296, 10, -3 }, { -32125, 10, -4 }, { 44502, 10, -4 }, { 69928, 10, -4 }, { 9188, 10, -4 }, { 9583, 10, -4 }, { 1749, 10, -4 }, { 2617, 10, -4 }, { -13843, 10, -4 }, { -12616, 10, -4 }, { 26542, 10, -4 }, { 2619, 10, -3 }, { -31201, 10, -4 }, { -69398, 10, -4 }, { 48815, 10, -4 }, { -5384, 10, -3 }, { -73082, 10, -4 }, { -26117, 10, -4 }, { -4188, 10, -3 }, { -2729, 10, -3 }, { 51227, 10, -4 }, { 35779, 10, -4 }, { 41907, 10, -4 }, { 64589, 10, -4 }, { 70709, 10, -4 }, { 80139, 10, -4 } }, y { { -323, 10, -4 }, { -5675, 10, -4 }, { 7468, 10, -4 }, { -17514, 10, -4 }, { 13382, 10, -4 }, { 2164, 10, -4 }, { -723, 10, -4 }, { 8311, 10, -4 }, { 4706, 10, -4 }, { -4176, 10, -4 }, { -14463, 10, -4 }, { 631, 10, -3 }, { 5616, 10, -4 }, { -22351, 10, -4 }, { 18574, 10, -4 }, { 1613, 10, -4 }, { 1222, 10, -4 }, { -1081, 10, -4 }, { 922, 10, -4 }, { 23699, 10, -4 }, { 1501, 10, -3 }, { -37183, 10, -4 }, { 2673, 10, -4 }, { -8182, 10, -4 }, { 19633, 10, -4 }, { 20145, 10, -4 }, { -4207, 10, -4 }, { -3967, 10, -4 }, { 17482, 10, -4 }, { -19233, 10, -4 }, { 8548, 10, -4 }, { 7121, 10, -4 }, { 25788, 10, -4 }, { -5372, 10, -4 }, { -96, 10, -3 }, { 3442, 10, -3 }, { 18923, 10, -4 }, { -40006, 10, -4 }, { -42074, 10, -4 }, { -4096, 10, -3 }, { 572, 10, -4 }, { -3839, 10, -4 }, { 13297, 10, -4 }, { -16139, 10, -4 }, { 993, 10, -4 }, { -11769, 10, -4 } }, z { { 19956, 10, -4 }, { -4254, 10, -4 }, { -2361, 10, -4 }, { 1182, 10, -4 }, { -3494, 10, -4 }, { -2947, 10, -4 }, { -1166, 10, -4 }, { -3664, 10, -4 }, { -611, 10, -4 }, { 581, 10, -4 }, { -548, 10, -4 }, { 833, 10, -3 }, { -15814, 10, -4 }, { 614, 10, -4 }, { -1213, 10, -4 }, { 8174, 10, -4 }, { 1133, 10, -4 }, { -3975, 10, -4 }, { -1597, 10, -3 }, { -64, 10, -3 }, { 534, 10, -4 }, { 1313, 10, -4 }, { 31924, 10, -4 }, { -17084, 10, -4 }, { -1236, 10, -3 }, { 5059, 10, -4 }, { -11802, 10, -4 }, { 592, 10, -3 }, { -3079, 10, -4 }, { -961, 10, -4 }, { 17454, 10, -4 }, { -25216, 10, -4 }, { -2118, 10, -4 }, { 2052, 10, -4 }, { -25768, 10, -4 }, { -1104, 10, -4 }, { 989, 10, -4 }, { 10018, 10, -4 }, { 2219, 10, -4 }, { -7753, 10, -4 }, { 40307, 10, -4 }, { 33151, 10, -4 }, { 32528, 10, -4 }, { -22392, 10, -4 }, { -23016, 10, -4 }, { -15422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363524B00000002" }, { 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 { 978797, 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 { 40632, 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 { "10299344 5 17748830696251343262", "10319926 262 18341889722957994755", "10411042 1 18049728714236362099", "11045977 3 17989203759204377680", "11315181 36 17561370581928056441", "11405975 8 18337389447846548169", "11524674 6 17846780702491909519", "11545043 162 18131073757447714018", "11796584 16 18412832374173358806", "12236239 1 17749112200834220629", "12616971 3 17240473711020016242", "12633257 1 18260547831439761557", "12788726 201 17968096357203690648", "13533116 47 17916304939807995078", "13878862 14 16199850809943299000", "13914758 101 15840998762957274345", "14840074 17 16805040718084059895", "14848160 23 17561646563509505876", "15042514 8 18192438683312090003", "15183329 4 17894628154028592599", "15250474 111 18114170990631914979", "15348495 7 18059005193936620968", "15419008 47 17775283824898314960", "15537594 2 17313101947529829586", "16990350 14 17259067290598108025", "17492 89 18048323541826525943", "17844677 252 18339369663750651157", "19489759 90 18201721743551482037", "20554085 129 18199732675783222201", "20645477 70 14779257593305752992", "21033648 29 17775275084406953112", "21065201 7 18341612646127956866", "21267235 1 18261965132625393777", "21315763 178 17603577539510964944", "21315764 119 18339370660557396206", "21781055 127 18056508104874031957", "21792961 116 17203340958258622276", "220451 1 17385724698918117136", "23516275 137 17824563884726371426", "23522609 53 17386870338595581372", "23559900 14 18272937119792400796", "3004659 81 18260270758983968116", "3383291 50 18341891944379856811", "351380 3 17603301553380963656", "3545911 37 18342179942746472373", "397830 11 17702373130084851274", "4015057 19 16558456578686480273", "4073 2 18261681475536596290", "4214541 1 18409733975906927949", "44062 13 18340209695272020399", "497634 4 16009035046646261651", "5104073 3 18336830921983813849", "5364581 5 17984121932204063809", "5385378 56 18197229057610019147", "559249 180 18408044009355121559", "573450 72 18261105309604548529", "59755656 215 18342462487159711446", "7226269 152 18273498949155328313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47221, 10, -2 }, { 1878, 10, -2 }, { 233, 10, -2 }, { 161, 10, -2 }, { 893, 10, -2 }, { 2, 10, 0 }, { -125, 10, -2 }, { -76, 10, -2 }, { 76, 10, -2 }, { -525, 10, -2 }, { 2, 10, -2 }, { 468, 10, -2 }, { -12, 10, -2 }, { 74, 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 { 101814, 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 { 2604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 24, 33, 53, 43, 47, 42, 58, 8, 22, 14, 19, 59, 12, 3, 28, 38, 13, 31, 32, 17, 30, 40, 21, 26, 37, 18, 6, 41, 45, 7, 39, 57, 15, 50, 35, 44, 34, 23, 25, 27, 46, 20, 55, 10, 29, 56, 16, 54, 1, 11, 52, 49, 48, 4, 51, 5, 36, 9 } } } } }, 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 { "32", "1 -0.36", "10 0.31", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.17", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.28", "24 0.28", "29 0.4", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 0.14", "6 0.37", "7 0.1", "8 -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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 7 9 10 11 14 rings", "6 8 12 13 16 18 19 rings", "6 9 10 15 17 20 21 rings" } } }, count { heavy-atom 24, 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 6 } } }