PC-Compounds ::= { { id { id cid 56337791 }, 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, 47, 48, 49, 50 }, element { s, s, o, o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 18, 16, 25, 10, 22, 11, 27, 12, 28, 29, 50, 29, 17, 19, 13, 14, 15, 11, 12, 13, 14, 30, 31, 16, 32, 17, 19, 20, 21, 23, 33, 24, 34, 26, 35, 36, 24, 37, 38, 29, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 32, right 16, rtop 2, rbottom 17, parity same, type planar } }, 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, 47, 48, 49, 50 }, conformers { { x { { 13195, 10, -4 }, { 34919, 10, -4 }, { -4539, 10, -3 }, { -28179, 10, -4 }, { -35882, 10, -4 }, { 57742, 10, -4 }, { 62891, 10, -4 }, { 17201, 10, -4 }, { -5528, 10, -4 }, { -32303, 10, -4 }, { -23665, 10, -4 }, { -27553, 10, -4 }, { -10278, 10, -4 }, { -14166, 10, -4 }, { 8568, 10, -4 }, { 18452, 10, -4 }, { 16575, 10, -4 }, { 12433, 10, -4 }, { 14847, 10, -4 }, { 9881, 10, -4 }, { 14697, 10, -4 }, { -48677, 10, -4 }, { 979, 10, -3 }, { 12164, 10, -4 }, { 40546, 10, -4 }, { -63572, 10, -4 }, { -33249, 10, -4 }, { -30225, 10, -4 }, { 54765, 10, -4 }, { -3601, 10, -4 }, { -9933, 10, -4 }, { 10809, 10, -4 }, { 8017, 10, -4 }, { 16538, 10, -4 }, { -43205, 10, -4 }, { -45888, 10, -4 }, { 7834, 10, -4 }, { 12053, 10, -4 }, { 34246, 10, -4 }, { 40103, 10, -4 }, { -69188, 10, -4 }, { -6654, 10, -3 }, { -66448, 10, -4 }, { -41842, 10, -4 }, { -25436, 10, -4 }, { -36501, 10, -4 }, { -22467, 10, -4 }, { -26683, 10, -4 }, { -38248, 10, -4 }, { 67071, 10, -4 } }, y { { 15989, 10, -4 }, { -1346, 10, -3 }, { -7615, 10, -4 }, { -16, 10, -1 }, { -4446, 10, -4 }, { -31788, 10, -4 }, { -1884, 10, -3 }, { 10082, 10, -4 }, { -15416, 10, -4 }, { -10173, 10, -4 }, { -14395, 10, -4 }, { -8569, 10, -4 }, { -17018, 10, -4 }, { -11191, 10, -4 }, { -18187, 10, -4 }, { -858, 10, -3 }, { 5027, 10, -4 }, { 28855, 10, -4 }, { 23742, 10, -4 }, { 42491, 10, -4 }, { 32613, 10, -4 }, { 5699, 10, -4 }, { 51053, 10, -4 }, { 46199, 10, -4 }, { -17961, 10, -4 }, { 6552, 10, -4 }, { -28862, 10, -4 }, { -3061, 10, -4 }, { -2274, 10, -3 }, { -203, 10, -2 }, { -1015, 10, -3 }, { -28469, 10, -4 }, { 46351, 10, -4 }, { 28927, 10, -4 }, { 8352, 10, -4 }, { 12711, 10, -4 }, { 61644, 10, -4 }, { 53009, 10, -4 }, { -26042, 10, -4 }, { -9414, 10, -4 }, { 3827, 10, -4 }, { -476, 10, -4 }, { 16657, 10, -4 }, { -31456, 10, -4 }, { -36465, 10, -4 }, { -28532, 10, -4 }, { 467, 10, -3 }, { -12661, 10, -4 }, { 302, 10, -4 }, { -34775, 10, -4 } }, z { { -17337, 10, -4 }, { -1202, 10, -3 }, { 3196, 10, -4 }, { 23212, 10, -4 }, { -22621, 10, -4 }, { 13433, 10, -4 }, { -4522, 10, -4 }, { 7449, 10, -4 }, { -5467, 10, -4 }, { 354, 10, -4 }, { 1046, 10, -3 }, { -12662, 10, -4 }, { 7548, 10, -4 }, { -15572, 10, -4 }, { -8533, 10, -4 }, { -7971, 10, -4 }, { -4649, 10, -4 }, { -5884, 10, -4 }, { 6903, 10, -4 }, { -8057, 10, -4 }, { 17886, 10, -4 }, { 7102, 10, -4 }, { 2982, 10, -4 }, { 15794, 10, -4 }, { 4474, 10, -4 }, { 966, 10, -3 }, { 2672, 10, -3 }, { -35642, 10, -4 }, { 3766, 10, -4 }, { 15485, 10, -4 }, { -25513, 10, -4 }, { -11261, 10, -4 }, { -18032, 10, -4 }, { 27937, 10, -4 }, { 16221, 10, -4 }, { -848, 10, -4 }, { 1518, 10, -4 }, { 24261, 10, -4 }, { 8324, 10, -4 }, { 11287, 10, -4 }, { 663, 10, -4 }, { 17515, 10, -4 }, { 12692, 10, -4 }, { 20457, 10, -4 }, { 25725, 10, -4 }, { 37154, 10, -4 }, { -35874, 10, -4 }, { -3955, 10, -3 }, { -42292, 10, -4 }, { 12902, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BA57F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025506, 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 { 50888, 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 { "10074138 170 17975124341528947000", "10165383 225 17326932918738300308", "11456790 92 18189916244528750721", "12156800 1 17617899614491487232", "12160290 23 17838070204078365988", "12166972 35 18059286660381776275", "12549972 3 18041551555021143899", "12633257 1 16880462964396508701", "12788726 201 18047736119286784114", "13004483 165 18341048519849238744", "13134695 92 18412260666564894894", "133893 2 18056753462900460558", "13590594 115 18342168913202371669", "14028597 1 17824266990700717922", "14466204 15 18268155270819489875", "15238133 3 18263943050342179183", "15295992 7 18337116756346879275", "17980427 23 17346305033808941598", "18393751 57 16968301998824505817", "20587220 17 15901524421251502193", "20600515 1 18189066325855535198", "21304303 282 17611734614355897892", "2132832 1 17560218336876398023", "21864079 5 17911810377224481209", "23559900 14 17531531013535674183", "3380486 145 18059290946832926206", "345986 75 17896869959775679626", "508180 173 17979879810691959277", "513202 73 17912660003555545350", "5171179 24 17914584281900101760", "5252454 2 17338182013923469281", "6086070 43 18407758145201766707", "7226269 152 18119240671675784446", "7288768 16 16832086784292630528", "79837 15 16826148352836485352", "9981440 41 17478030014298360745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57018, 10, -2 }, { 1052, 10, -2 }, { 566, 10, -2 }, { 245, 10, -2 }, { 126, 10, -2 }, { 885, 10, -2 }, { 87, 10, -2 }, { -956, 10, -2 }, { -298, 10, -2 }, { -691, 10, -2 }, { -266, 10, -2 }, { 26, 10, -1 }, { -62, 10, -2 }, { 48, 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 { 1191765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 12, 19, 14, 9, 5, 25, 23, 28, 2, 11, 24, 4, 15, 22, 20, 17, 8, 18, 7, 21, 10, 26, 27, 16, 6, 1, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.08", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.15", "17 0.33", "18 0.04", "19 0.23", "2 -0.33", "20 -0.15", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.15", "25 0.29", "27 0.28", "28 0.28", "29 0.66", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.36", "50 0.5", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.03" } }, { 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 { 9, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 29 anion", "5 1 8 17 18 19 rings", "6 18 19 20 21 23 24 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }