PC-Compounds ::= { { id { id cid 53301254 }, 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, 51, 52, 53, 54, 55, 56, 57 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 27, 13, 16, 23, 29, 26, 30, 8, 15, 16, 8, 9, 11, 13, 10, 31, 12, 32, 33, 12, 17, 14, 19, 18, 16, 20, 21, 22, 34, 24, 35, 23, 36, 25, 37, 26, 38, 39, 40, 41, 42, 43, 44, 24, 45, 26, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 9, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 10, below 31, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 12938, 10, -4 }, { 15669, 10, -4 }, { 13317, 10, -4 }, { -50831, 10, -4 }, { 34687, 10, -4 }, { 153, 10, -4 }, { 2341, 10, -4 }, { -6428, 10, -4 }, { -8215, 10, -4 }, { -18697, 10, -4 }, { 11077, 10, -4 }, { -19722, 10, -4 }, { 11076, 10, -4 }, { 13666, 10, -4 }, { -3324, 10, -4 }, { 8945, 10, -4 }, { -28462, 10, -4 }, { -30421, 10, -4 }, { 17081, 10, -4 }, { 21545, 10, -4 }, { -10279, 10, -4 }, { 9105, 10, -4 }, { -40209, 10, -4 }, { -39229, 10, -4 }, { 24918, 10, -4 }, { 2706, 10, -3 }, { 21106, 10, -4 }, { 22198, 10, -4 }, { -51258, 10, -4 }, { 40193, 10, -4 }, { -9511, 10, -4 }, { -11557, 10, -4 }, { -5029, 10, -4 }, { -1033, 10, -3 }, { -2843, 10, -3 }, { -30591, 10, -4 }, { 15751, 10, -4 }, { 23568, 10, -4 }, { -17219, 10, -4 }, { -15739, 10, -4 }, { -3081, 10, -4 }, { 6335, 10, -4 }, { 14181, 10, -4 }, { 164, 10, -2 }, { -47008, 10, -4 }, { 29034, 10, -4 }, { 31075, 10, -4 }, { 16549, 10, -4 }, { 28393, 10, -4 }, { 12284, 10, -4 }, { 26568, 10, -4 }, { -52104, 10, -4 }, { -42782, 10, -4 }, { -60333, 10, -4 }, { 32348, 10, -4 }, { 47178, 10, -4 }, { 45957, 10, -4 } }, y { { 4183, 10, -4 }, { -17215, 10, -4 }, { -22641, 10, -4 }, { 19433, 10, -4 }, { 21694, 10, -4 }, { -21197, 10, -4 }, { -1045, 10, -4 }, { -12796, 10, -4 }, { 9062, 10, -4 }, { -5509, 10, -4 }, { 4857, 10, -4 }, { 6916, 10, -4 }, { -5897, 10, -4 }, { -2211, 10, -4 }, { -35367, 10, -4 }, { -16152, 10, -4 }, { -9648, 10, -4 }, { 15391, 10, -4 }, { 17491, 10, -4 }, { 3532, 10, -4 }, { -3912, 10, -3 }, { -43875, 10, -4 }, { 11313, 10, -4 }, { -1115, 10, -4 }, { 23151, 10, -4 }, { 16211, 10, -4 }, { 923, 10, -4 }, { 1307, 10, -3 }, { 31939, 10, -4 }, { 34623, 10, -4 }, { -19065, 10, -4 }, { 6467, 10, -4 }, { 19515, 10, -4 }, { -37279, 10, -4 }, { -1939, 10, -3 }, { 24805, 10, -4 }, { 23147, 10, -4 }, { -1834, 10, -4 }, { -47424, 10, -4 }, { -3099, 10, -3 }, { -42647, 10, -4 }, { -54434, 10, -4 }, { -40946, 10, -4 }, { -43161, 10, -4 }, { -4272, 10, -4 }, { 32964, 10, -4 }, { -2044, 10, -4 }, { -7366, 10, -4 }, { 10927, 10, -4 }, { 16267, 10, -4 }, { 215, 10, -2 }, { 3057, 10, -3 }, { 38318, 10, -4 }, { 37113, 10, -4 }, { 42164, 10, -4 }, { 34463, 10, -4 }, { 37444, 10, -4 } }, z { { 31146, 10, -4 }, { 22881, 10, -4 }, { -23326, 10, -4 }, { -6989, 10, -4 }, { -30222, 10, -4 }, { -4306, 10, -4 }, { 10886, 10, -4 }, { 561, 10, -3 }, { 16403, 10, -4 }, { 678, 10, -4 }, { -98, 10, -4 }, { 7039, 10, -4 }, { 22156, 10, -4 }, { -11947, 10, -4 }, { -4355, 10, -4 }, { -13837, 10, -4 }, { -8245, 10, -4 }, { 4681, 10, -4 }, { 152, 10, -3 }, { -22061, 10, -4 }, { -17382, 10, -4 }, { -2086, 10, -4 }, { -4383, 10, -4 }, { -10808, 10, -4 }, { -8542, 10, -4 }, { -20379, 10, -4 }, { 42436, 10, -4 }, { 51405, 10, -4 }, { -142, 10, -4 }, { -27732, 10, -4 }, { 14097, 10, -4 }, { 2653, 10, -3 }, { 16334, 10, -4 }, { 3857, 10, -4 }, { -12825, 10, -4 }, { 10038, 10, -4 }, { 10707, 10, -4 }, { -31304, 10, -4 }, { -15672, 10, -4 }, { -22128, 10, -4 }, { -24867, 10, -4 }, { -1146, 10, -4 }, { 7168, 10, -4 }, { -10204, 10, -4 }, { -17718, 10, -4 }, { -6446, 10, -4 }, { 3899, 10, -3 }, { 47965, 10, -4 }, { 60158, 10, -4 }, { 54781, 10, -4 }, { 45952, 10, -4 }, { 10692, 10, -4 }, { -2871, 10, -4 }, { -3424, 10, -4 }, { -26483, 10, -4 }, { -19297, 10, -4 }, { -36604, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D500600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102725, 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 { 45977, 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 { "10165383 225 17840062776661291219", "10764073 3 17043124344730469267", "11477941 20 16970018306094904044", "11578080 2 17335046863911952400", "11582403 64 17822866388700781108", "11640471 11 17750504264248949973", "11763715 3 17181904066712402450", "12788726 201 17466794100700469870", "13134695 92 16372390490514452169", "14022347 108 17259613176271493591", "14713325 29 17761237774216547014", "14817 1 15729766458384648514", "14955137 171 17242174535196497418", "15131766 46 17101384468443129336", "15163728 17 18188792616032022357", "15878777 1 9958957256083568306", "16945 1 17915485949779483694", "17980427 23 17898539082692721537", "17980427 26 17095517444173275388", "1813 80 17611744505418102603", "21304303 282 17755011231220221446", "21756936 100 17171258496627913868", "22149856 69 18272082753374150285", "22907989 373 17621068746036193781", "23419403 2 16960480828865828714", "23559900 14 18124871266869795591", "238 59 18122656918432330231", "376196 1 17896061934224012412", "394222 165 17967813855571190329", "469060 322 16896004659807236054", "497634 4 17184123856662143992", "5895379 119 17685768026389276045", "6669772 16 16557030533627628858", "9999458 23 17629448978881569386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58306, 10, -2 }, { 656, 10, -2 }, { 444, 10, -2 }, { 419, 10, -2 }, { 731, 10, -2 }, { 48, 10, -1 }, { 444, 10, -2 }, { -804, 10, -2 }, { -466, 10, -2 }, { 71, 10, -2 }, { -12, 10, -1 }, { -741, 10, -2 }, { -356, 10, -2 }, { -71, 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 { 1274295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3182, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 8, 12, 5, 15, 10, 4, 16, 3, 11, 6, 9, 7, 2, 14, 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 { "33", "1 -0.43", "10 -0.14", "11 -0.14", "12 -0.14", "13 0.66", "14 0.09", "15 0.3", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "29 0.28", "3 -0.57", "30 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "45 0.15", "46 0.15", "5 -0.36", "6 -0.66", "7 0.2", "8 0.44", "9 0.14" } }, { 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 { 64, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 15 21 22 hydrophobe", "5 7 8 9 10 12 rings", "6 10 12 17 18 23 24 rings", "6 11 14 19 20 25 26 rings", "6 6 7 8 11 14 16 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }