PC-Compounds ::= { { id { id cid 46931944 }, 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 }, element { p, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 10, 15, 16, 12, 8, 10, 27, 12, 34, 35, 9, 12, 22, 11, 23, 24, 25, 26, 13, 14, 17, 28, 18, 29, 20, 30, 31, 21, 32, 33, 19, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 22, parity clockwise, 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, 43, 44 }, conformers { { x { { -31064, 10, -4 }, { -30924, 10, -4 }, { -4301, 10, -3 }, { -3244, 10, -3 }, { 11278, 10, -4 }, { -5829, 10, -4 }, { 12372, 10, -4 }, { 7419, 10, -4 }, { 17637, 10, -4 }, { -16173, 10, -4 }, { 31645, 10, -4 }, { 10443, 10, -4 }, { 40112, 10, -4 }, { 36108, 10, -4 }, { -30857, 10, -4 }, { -47204, 10, -4 }, { 53042, 10, -4 }, { 49038, 10, -4 }, { 57506, 10, -4 }, { -3073, 10, -3 }, { -5837, 10, -3 }, { 7606, 10, -4 }, { 17719, 10, -4 }, { 14773, 10, -4 }, { -1564, 10, -3 }, { -15858, 10, -4 }, { -7106, 10, -4 }, { 36824, 10, -4 }, { 29596, 10, -4 }, { -21976, 10, -4 }, { -39771, 10, -4 }, { -50734, 10, -4 }, { -38751, 10, -4 }, { 14525, 10, -4 }, { 11716, 10, -4 }, { 59642, 10, -4 }, { 52513, 10, -4 }, { 67575, 10, -4 }, { -39497, 10, -4 }, { -21904, 10, -4 }, { -3069, 10, -3 }, { -66814, 10, -4 }, { -5498, 10, -3 }, { -61863, 10, -4 } }, y { { 28, 10, -4 }, { -16078, 10, -4 }, { 2797, 10, -4 }, { 7402, 10, -4 }, { 2233, 10, -3 }, { -168, 10, -4 }, { 22989, 10, -4 }, { 1776, 10, -4 }, { -6786, 10, -4 }, { 3832, 10, -4 }, { -5298, 10, -4 }, { 16634, 10, -4 }, { 455, 10, -3 }, { -13776, 10, -4 }, { -24617, 10, -4 }, { 16167, 10, -4 }, { 5921, 10, -4 }, { -12406, 10, -4 }, { -2558, 10, -4 }, { -39009, 10, -4 }, { 16269, 10, -4 }, { -1265, 10, -4 }, { -4181, 10, -4 }, { -17384, 10, -4 }, { -1628, 10, -4 }, { 14563, 10, -4 }, { -10048, 10, -4 }, { 11173, 10, -4 }, { -21472, 10, -4 }, { -22719, 10, -4 }, { -22733, 10, -4 }, { 20392, 10, -4 }, { 22112, 10, -4 }, { 32897, 10, -4 }, { 18162, 10, -4 }, { 13576, 10, -4 }, { -19004, 10, -4 }, { -1494, 10, -4 }, { -41116, 10, -4 }, { -40968, 10, -4 }, { -45893, 10, -4 }, { 10214, 10, -4 }, { 11904, 10, -4 }, { 26462, 10, -4 } }, z { { -574, 10, -3 }, { -7462, 10, -4 }, { 4853, 10, -4 }, { -18763, 10, -4 }, { -12637, 10, -4 }, { -6096, 10, -4 }, { 10295, 10, -4 }, { -365, 10, -4 }, { -7987, 10, -4 }, { 333, 10, -3 }, { -2518, 10, -4 }, { -1775, 10, -4 }, { -7606, 10, -4 }, { 7619, 10, -4 }, { 3842, 10, -4 }, { 6974, 10, -4 }, { -2557, 10, -4 }, { 12668, 10, -4 }, { 758, 10, -3 }, { -852, 10, -4 }, { 17195, 10, -4 }, { 10183, 10, -4 }, { -18663, 10, -4 }, { -7564, 10, -4 }, { 12787, 10, -4 }, { 5417, 10, -4 }, { -8304, 10, -4 }, { -15565, 10, -4 }, { 11678, 10, -4 }, { 9917, 10, -4 }, { 9898, 10, -4 }, { -2484, 10, -4 }, { 10565, 10, -4 }, { 10662, 10, -4 }, { 19197, 10, -4 }, { -6532, 10, -4 }, { 20565, 10, -4 }, { 11509, 10, -4 }, { -7066, 10, -4 }, { -703, 10, -3 }, { 7645, 10, -4 }, { 13742, 10, -4 }, { 26648, 10, -4 }, { 19065, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC1FE800000001" }, { 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 { 304995, 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 { 30446, 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 { "10670039 82 10159699118757508786", "10906281 52 17988094308980359893", "11405975 8 18339643442388294465", "12616971 3 17821449062678611790", "12633257 1 18409168805423538807", "13140716 1 18340768242746527361", "13167823 11 17968089833285199802", "14251764 18 18412548708726254297", "15142383 8 17677331606617846293", "15238133 3 18201454544782741449", "15537594 2 17895196575976538490", "15788980 27 17385437709388027806", "1601671 61 18202283585208129748", "19141452 34 18408887325903973159", "200 152 17386000634020005552", "20281475 54 18261107508580370366", "21033648 29 16917055668582112034", "21421861 104 17970905566689540538", "21424621 283 15912501078517926115", "220451 1 18187086148637701214", "23402539 116 15936400122819205134", "23558518 356 18191592071536495363", "23559900 14 18119796148391352911", "23598288 3 18058735852643545623", "23622692 118 18197209459294835759", "23622692 88 18412548687156452781", "25147074 1 18262529220270434293", "5104073 3 18339639048652510328", "53777708 50 18191312786982426301", "5486654 36 18261678176785565355", "7226269 152 17846500279850757969", "7495541 125 16950861270084971885", "90127 26 17274818090838205810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40258, 10, -2 }, { 1329, 10, -2 }, { 285, 10, -2 }, { 129, 10, -2 }, { 152, 10, -2 }, { 241, 10, -2 }, { -1, 10, -2 }, { -67, 10, -2 }, { -464, 10, -2 }, { -377, 10, -2 }, { -27, 10, -2 }, { -57, 10, -2 }, { -39, 10, -2 }, { -165, 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 { 786332, 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 { 2427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 13, 59, 31, 54, 41, 36, 56, 16, 50, 58, 43, 64, 20, 39, 49, 45, 7, 35, 33, 52, 28, 15, 46, 38, 21, 60, 14, 12, 53, 47, 61, 26, 11, 9, 3, 18, 44, 40, 63, 5, 30, 51, 6, 19, 32, 23, 34, 57, 29, 62, 10, 17, 55, 8, 24, 37, 42, 4, 2, 27, 22, 25 } } } } }, 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 { "27", "1 1.24", "10 0.27", "11 -0.14", "12 0.57", "13 -0.15", "14 -0.15", "15 0.28", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "27 0.36", "28 0.15", "29 0.15", "3 -0.55", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.7", "5 -0.57", "6 -0.9", "7 -0.8", "8 0.33", "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 { 1, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "6 11 13 14 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }