PC-Compounds ::= { { id { id cid 56846653 }, 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 { br, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 19, 12, 11, 16, 5, 16, 36, 18, 37, 7, 8, 14, 15, 11, 25, 26, 12, 27, 28, 10, 11, 12, 13, 17, 29, 16, 18, 30, 31, 32, 33, 34, 35, 19, 20, 21, 22, 23, 38, 39, 40, 41, 24, 42, 24, 43, 44 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 9, top 13, bottom 17, below 29, 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, 43, 44 }, conformers { { x { { -22797, 10, -4 }, { 10563, 10, -4 }, { 10172, 10, -4 }, { -10158, 10, -4 }, { -22535, 10, -4 }, { 36875, 10, -4 }, { 3088, 10, -3 }, { 3159, 10, -3 }, { 9005, 10, -4 }, { -6169, 10, -4 }, { 15866, 10, -4 }, { 16503, 10, -4 }, { -11583, 10, -4 }, { 52213, 10, -4 }, { 33318, 10, -4 }, { -2552, 10, -4 }, { -12715, 10, -4 }, { -23509, 10, -4 }, { -20218, 10, -4 }, { -11028, 10, -4 }, { -36491, 10, -4 }, { -26034, 10, -4 }, { -16847, 10, -4 }, { -2435, 10, -3 }, { 35312, 10, -4 }, { 33593, 10, -4 }, { 34686, 10, -4 }, { 35626, 10, -4 }, { -8026, 10, -4 }, { 56818, 10, -4 }, { 56317, 10, -4 }, { 55348, 10, -4 }, { 37739, 10, -4 }, { 22524, 10, -4 }, { 37137, 10, -4 }, { -6917, 10, -4 }, { -30616, 10, -4 }, { -5235, 10, -4 }, { -40564, 10, -4 }, { -35535, 10, -4 }, { -43731, 10, -4 }, { -31916, 10, -4 }, { -15534, 10, -4 }, { -28878, 10, -4 } }, y { { -20429, 10, -4 }, { -19382, 10, -4 }, { 23262, 10, -4 }, { 35962, 10, -4 }, { 33649, 10, -4 }, { -2967, 10, -4 }, { 11212, 10, -4 }, { -10811, 10, -4 }, { 1325, 10, -4 }, { 1344, 10, -4 }, { 11547, 10, -4 }, { -10418, 10, -4 }, { 14676, 10, -4 }, { -1992, 10, -4 }, { -10189, 10, -4 }, { 24915, 10, -4 }, { -9772, 10, -4 }, { 20986, 10, -4 }, { -19864, 10, -4 }, { -9666, 10, -4 }, { 1586, 10, -3 }, { -29849, 10, -4 }, { -19653, 10, -4 }, { -29744, 10, -4 }, { 17031, 10, -4 }, { 16408, 10, -4 }, { -2131, 10, -3 }, { -676, 10, -3 }, { 381, 10, -4 }, { -11936, 10, -4 }, { 3672, 10, -4 }, { 3037, 10, -4 }, { -20214, 10, -4 }, { -1135, 10, -3 }, { -4654, 10, -4 }, { 44926, 10, -4 }, { 39171, 10, -4 }, { -1929, 10, -4 }, { 22641, 10, -4 }, { 6009, 10, -4 }, { 15086, 10, -4 }, { -37794, 10, -4 }, { -19572, 10, -4 }, { -37518, 10, -4 } }, z { { -23702, 10, -4 }, { -17099, 10, -4 }, { 477, 10, -3 }, { 6307, 10, -4 }, { 1802, 10, -4 }, { 2136, 10, -4 }, { 1833, 10, -4 }, { -9924, 10, -4 }, { -5535, 10, -4 }, { -7002, 10, -4 }, { 85, 10, -4 }, { -111, 10, -2 }, { -3298, 10, -4 }, { 1232, 10, -4 }, { 15297, 10, -4 }, { 3046, 10, -4 }, { 1113, 10, -4 }, { -3667, 10, -4 }, { -4921, 10, -4 }, { 14959, 10, -4 }, { -8726, 10, -4 }, { 2889, 10, -4 }, { 22771, 10, -4 }, { 16736, 10, -4 }, { -6363, 10, -4 }, { 11125, 10, -4 }, { -9223, 10, -4 }, { -19289, 10, -4 }, { -1773, 10, -3 }, { 1312, 10, -4 }, { 9667, 10, -4 }, { -7986, 10, -4 }, { 15578, 10, -4 }, { 16663, 10, -4 }, { 23952, 10, -4 }, { 9686, 10, -4 }, { 4309, 10, -4 }, { 19924, 10, -4 }, { -16296, 10, -4 }, { -13324, 10, -4 }, { -553, 10, -4 }, { -1633, 10, -4 }, { 33552, 10, -4 }, { 22819, 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 "0363693D00000001" }, { 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 { 821708, 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 { 52576, 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 { "10162869 55 8717962346070990205", "10906281 52 18271254823957778764", "11578080 2 16986573502813720417", "12035758 1 18339095834406091121", "12293681 25 18199485293571501359", "12293681 4 18409447025200427135", "12363563 72 18264489675104296418", "12553582 1 18052824929424244334", "12788726 201 18338222804513823211", "13134695 92 17977383068507760119", "13140716 1 18341615970295890272", "13583140 156 17168439168177638864", "13965767 371 17627253456045098795", "14223421 5 18339080518389429536", "14790565 3 17112706337153285925", "14844126 61 18339065047933326770", "15420108 30 17482291695798133467", "16945 1 18199743657023022413", "20567600 347 17829617154225701681", "20645476 183 17751096724938486372", "20691752 17 17831591872550670852", "21524375 3 17905327321168645453", "22182313 1 17987815033548969550", "23184049 29 18262806279778171274", "2334 1 18125999605500787636", "23419403 2 17610883961485862127", "23493267 7 18264783064778708806", "23526113 38 17683221922504575799", "23557571 272 18410859867255308838", "23558518 356 18195536887038636341", "23559900 14 17460015500299489110", "23728640 28 18264201422542384778", "2748010 2 18199181974227547044", "31174 14 17542517470916616507", "3380486 145 18059864977474793098", "3383291 50 17905050248566159730", "35225 105 18040999479845652131", "352729 6 18341335513300190948", "404807 78 17458337551915314989", "463206 1 17608088994344500554", "57527295 17 17828730114414229503", "58807428 26 17762616196620199184", "81228 2 18335433352167335005", "9709674 26 18271807861574450372", "9981440 41 18057309609910761794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47904, 10, -2 }, { 636, 10, -2 }, { 399, 10, -2 }, { 176, 10, -2 }, { 699, 10, -2 }, { 259, 10, -2 }, { 1, 10, -2 }, { -221, 10, -2 }, { 0, 10, 0 }, { -399, 10, -2 }, { 76, 10, -2 }, { -109, 10, -2 }, { -164, 10, -2 }, { 69, 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 { 1041519, 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 { 2692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 5, 4, 2, 6, 3, 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 { "27", "1 -0.11", "10 0.42", "11 0.03", "12 0.49", "13 -0.12", "16 0.49", "17 -0.14", "18 -0.04", "19 0.11", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.62", "36 0.4", "37 0.4", "38 0.15", "4 -0.45", "42 0.15", "43 0.15", "44 0.15", "5 -0.5", "7 0.14", "8 0.06", "9 -0.12" } }, { 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 { 22, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 3 4 16 cation", "3 6 14 15 hydrophobe", "5 4 5 13 16 18 rings", "6 17 19 20 22 23 24 rings", "6 3 9 10 11 13 16 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }