PC-Compounds ::= { { id { id cid 64962687 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 9, 10, 7, 9, 13, 6, 10, 24, 9, 11, 12, 8, 10, 22, 14, 15, 23, 16, 25, 26, 27, 28, 29, 17, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 39, 21, 40, 21, 41, 42 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 8, bottom 10, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 13911, 10, -4 }, { -2148, 10, -4 }, { -22824, 10, -4 }, { 1141, 10, -4 }, { -23967, 10, -4 }, { -21427, 10, -4 }, { -5306, 10, -4 }, { -7709, 10, -4 }, { -6513, 10, -4 }, { -18, 10, -1 }, { -25024, 10, -4 }, { -30155, 10, -4 }, { 15572, 10, -4 }, { 5457, 10, -4 }, { -17574, 10, -4 }, { -16747, 10, -4 }, { 22345, 10, -4 }, { 22706, 10, -4 }, { 36254, 10, -4 }, { 36616, 10, -4 }, { 43391, 10, -4 }, { 1308, 10, -4 }, { -11926, 10, -4 }, { -32461, 10, -4 }, { -35643, 10, -4 }, { -23465, 10, -4 }, { -40782, 10, -4 }, { -27721, 10, -4 }, { -29042, 10, -4 }, { 11299, 10, -4 }, { 3572, 10, -4 }, { 11588, 10, -4 }, { -14398, 10, -4 }, { -2773, 10, -3 }, { -18282, 10, -4 }, { -18307, 10, -4 }, { -19646, 10, -4 }, { -6031, 10, -4 }, { 17645, 10, -4 }, { 41686, 10, -4 }, { 42173, 10, -4 }, { 54221, 10, -4 } }, y { { 2244, 10, -4 }, { 17693, 10, -4 }, { -16762, 10, -4 }, { 387, 10, -4 }, { 315, 10, -3 }, { 10569, 10, -4 }, { -11962, 10, -4 }, { -22146, 10, -4 }, { 10112, 10, -4 }, { -8796, 10, -4 }, { 25325, 10, -4 }, { 5361, 10, -4 }, { 1501, 10, -4 }, { -28516, 10, -4 }, { -32886, 10, -4 }, { 31011, 10, -4 }, { 2398, 10, -4 }, { 164, 10, -3 }, { 3433, 10, -4 }, { 2673, 10, -4 }, { 3571, 10, -4 }, { -16594, 10, -4 }, { -17332, 10, -4 }, { 5404, 10, -4 }, { 26249, 10, -4 }, { 31385, 10, -4 }, { 7089, 10, -4 }, { 1032, 10, -3 }, { -5385, 10, -4 }, { -32147, 10, -4 }, { -37085, 10, -4 }, { -21604, 10, -4 }, { -37653, 10, -4 }, { -28965, 10, -4 }, { -40811, 10, -4 }, { 25689, 10, -4 }, { 41436, 10, -4 }, { 31052, 10, -4 }, { 919, 10, -4 }, { 4137, 10, -4 }, { 2771, 10, -4 }, { 4374, 10, -4 } }, z { { -26304, 10, -4 }, { 1686, 10, -3 }, { -18986, 10, -4 }, { 1476, 10, -4 }, { -7796, 10, -4 }, { 446, 10, -3 }, { -3255, 10, -4 }, { 7849, 10, -4 }, { 8149, 10, -4 }, { -10935, 10, -4 }, { 1884, 10, -4 }, { 15913, 10, -4 }, { 932, 10, -4 }, { 12273, 10, -4 }, { 3284, 10, -4 }, { -9417, 10, -4 }, { -11228, 10, -4 }, { 12917, 10, -4 }, { -11403, 10, -4 }, { 12742, 10, -4 }, { 582, 10, -4 }, { -10687, 10, -4 }, { 1672, 10, -3 }, { -12894, 10, -4 }, { -74, 10, -3 }, { 10896, 10, -4 }, { 13836, 10, -4 }, { 25375, 10, -4 }, { 1746, 10, -3 }, { 3751, 10, -4 }, { 18843, 10, -4 }, { 18046, 10, -4 }, { -6051, 10, -4 }, { 2151, 10, -4 }, { 1083, 10, -3 }, { -18852, 10, -4 }, { -11152, 10, -4 }, { -7216, 10, -4 }, { 22508, 10, -4 }, { -20793, 10, -4 }, { 22073, 10, -4 }, { 447, 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 "03DF407F00000001" }, { 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 { 9815, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35521, 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 { "10863032 1 16272215145791272141", "11578080 2 17318133428687430012", "11582403 64 16477899652233776296", "11640471 11 18113337483877504980", "121448 382 18340470214818060865", "12173636 292 18260556644717699844", "12788726 201 17972904688891532359", "13134695 92 16533124573574577237", "13140716 1 18268148854085602393", "13538477 17 18115035215571582706", "13681431 1 17477760655529893239", "14115302 16 18043239339560986343", "14181834 199 17545863950540410103", "14817 1 9030234221259567919", "16752209 62 18189044472592739707", "16945 1 18408317804492229522", "17357779 13 17772738601434203607", "18186145 218 17845940606767381304", "19765921 60 18198338455624834529", "20510252 161 18192430990218385674", "20511035 2 17687463468970799021", "20600515 1 17981054320516092707", "20645476 183 18261405415970106168", "21339142 149 18271522086913619378", "21524375 3 18197784297442964261", "23402539 116 18269825553493980855", "23419403 2 17697294567612459449", "23557571 272 17988374766149860084", "23559900 14 17774721958040620022", "305870 269 18118120268920820576", "3797600 57 16882214378391167728", "394222 165 17908709427826377857", "4340502 62 18262249807278952377", "576247 118 17693123037244283142", "5845 1 8959057696591292381", "6992083 37 17676762128572091286", "81228 2 18270400619481396779", "90525 40 18041005015974074458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41234, 10, -2 }, { 553, 10, -2 }, { 307, 10, -2 }, { 191, 10, -2 }, { 492, 10, -2 }, { 132, 10, -2 }, { 73, 10, -2 }, { -179, 10, -2 }, { -38, 10, -2 }, { -303, 10, -2 }, { -28, 10, -2 }, { 3, 10, -1 }, { -12, 10, -2 }, { -58, 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 { 856114, 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 { 2358, 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, 41, 30, 14, 21, 26, 20, 3, 29, 51, 36, 50, 35, 32, 38, 43, 13, 23, 37, 18, 2, 48, 44, 33, 11, 45, 19, 40, 10, 39, 28, 16, 46, 8, 49, 9, 27, 24, 17, 31, 34, 15, 47, 22, 12, 25, 5, 4, 42, 6, 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 { "20", "1 -0.18", "10 0.57", "13 0.12", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.37", "3 -0.57", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 0.36", "7 0.36", "9 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 { 38, 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 8 14 15 hydrophobe", "6 13 17 18 19 20 21 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }