PC-Compounds ::= { { id { id cid 68863342 }, 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 }, element { br, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 26, 16, 29, 17, 30, 9, 10, 33, 9, 14, 11, 14, 18, 27, 9, 11, 13, 12, 31, 32, 15, 18, 34, 35, 16, 36, 19, 17, 37, 17, 20, 21, 22, 25, 38, 23, 39, 24, 40, 26, 41, 26, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -79533, 10, -4 }, { 33618, 10, -4 }, { 14054, 10, -4 }, { 9435, 10, -4 }, { -12761, 10, -4 }, { -18742, 10, -4 }, { 38941, 10, -4 }, { 3998, 10, -4 }, { -9, 10, -3 }, { 7319, 10, -4 }, { -5992, 10, -4 }, { 20472, 10, -4 }, { 17297, 10, -4 }, { -21433, 10, -4 }, { -2282, 10, -4 }, { 20724, 10, -4 }, { 10921, 10, -4 }, { 30514, 10, -4 }, { -35103, 10, -4 }, { 30641, 10, -4 }, { -45483, 10, -4 }, { -37967, 10, -4 }, { -58726, 10, -4 }, { -51211, 10, -4 }, { 40023, 10, -4 }, { -61589, 10, -4 }, { 4792, 10, -3 }, { 48865, 10, -4 }, { 43036, 10, -4 }, { 13134, 10, -4 }, { 2847, 10, -4 }, { 337, 10, -4 }, { 1624, 10, -3 }, { 24961, 10, -4 }, { 18488, 10, -4 }, { 2469, 10, -3 }, { -9825, 10, -4 }, { 23689, 10, -4 }, { -43587, 10, -4 }, { -30101, 10, -4 }, { -667, 10, -2 }, { -53275, 10, -4 }, { 40442, 10, -4 }, { 54598, 10, -4 }, { 56261, 10, -4 }, { 40629, 10, -4 }, { 44178, 10, -4 }, { 52749, 10, -4 }, { 16, 10, -1 }, { 1995, 10, -3 }, { 2861, 10, -4 } }, y { { 16755, 10, -4 }, { -31435, 10, -4 }, { -48346, 10, -4 }, { 11936, 10, -4 }, { 7279, 10, -4 }, { -14263, 10, -4 }, { 20695, 10, -4 }, { -9923, 10, -4 }, { 2844, 10, -4 }, { 26042, 10, -4 }, { -18372, 10, -4 }, { 33513, 10, -4 }, { -14327, 10, -4 }, { -1663, 10, -4 }, { -31229, 10, -4 }, { -27225, 10, -4 }, { -35683, 10, -4 }, { 31139, 10, -4 }, { 2671, 10, -4 }, { 39567, 10, -4 }, { -659, 10, -3 }, { 16128, 10, -4 }, { -2392, 10, -4 }, { 20327, 10, -4 }, { 37118, 10, -4 }, { 11067, 10, -4 }, { 18625, 10, -4 }, { 26468, 10, -4 }, { -22119, 10, -4 }, { -58607, 10, -4 }, { 29394, 10, -4 }, { 28636, 10, -4 }, { 8092, 10, -4 }, { 30432, 10, -4 }, { 44264, 10, -4 }, { -7433, 10, -4 }, { -37987, 10, -4 }, { 4784, 10, -3 }, { -1713, 10, -3 }, { 23574, 10, -4 }, { -9728, 10, -4 }, { 30846, 10, -4 }, { 43494, 10, -4 }, { 10209, 10, -4 }, { 24373, 10, -4 }, { -19345, 10, -4 }, { -13409, 10, -4 }, { -27169, 10, -4 }, { -68085, 10, -4 }, { -56581, 10, -4 }, { -59477, 10, -4 } }, z { { 4377, 10, -4 }, { -1731, 10, -4 }, { 8431, 10, -4 }, { -12338, 10, -4 }, { -6081, 10, -4 }, { 2912, 10, -4 }, { -5314, 10, -4 }, { -3351, 10, -4 }, { -7102, 10, -4 }, { -12531, 10, -4 }, { 1756, 10, -4 }, { -14698, 10, -4 }, { -4513, 10, -4 }, { -1068, 10, -4 }, { 5618, 10, -4 }, { -578, 10, -4 }, { 4493, 10, -4 }, { -3684, 10, -4 }, { 213, 10, -4 }, { 7314, 10, -4 }, { -833, 10, -4 }, { 2504, 10, -4 }, { 408, 10, -4 }, { 3744, 10, -4 }, { 17279, 10, -4 }, { 2695, 10, -4 }, { 4579, 10, -4 }, { 15962, 10, -4 }, { -7031, 10, -4 }, { -1431, 10, -4 }, { -3085, 10, -4 }, { -20574, 10, -4 }, { -18804, 10, -4 }, { -24232, 10, -4 }, { -15615, 10, -4 }, { -8387, 10, -4 }, { 9623, 10, -4 }, { 8258, 10, -4 }, { -2714, 10, -4 }, { 3467, 10, -4 }, { -456, 10, -4 }, { 5547, 10, -4 }, { 26058, 10, -4 }, { 3068, 10, -4 }, { 23603, 10, -4 }, { -17351, 10, -4 }, { -498, 10, -4 }, { -7296, 10, -4 }, { 3207, 10, -4 }, { -9753, 10, -4 }, { -5112, 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 "041AC56E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1146614, 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 { 55997, 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 { "10305334 12 17387391640097509866", "10411042 1 17759806940322459743", "11049842 53 18044676410339158828", "11582403 64 17774440632443864100", "11719270 70 18335420231538462309", "12107183 9 18190448553964390408", "12166972 35 18126285243133848921", "12422481 6 17749657580256074549", "12717326 120 16155142571466581449", "12717326 135 15721619211000266773", "12741549 16 17630034950550891338", "12788726 201 17179413183065004123", "12925494 130 18339358668602329144", "13140716 1 18408319991042617970", "13692114 37 18122060064123741887", "138480 1 18191871115218747167", "13955234 65 18337958896327951771", "14725015 67 18339077078737472590", "14739800 52 18059853957222266993", "14790565 3 18338797952237882907", "14910700 183 18261382313484310442", "15420108 30 18337379564836753538", "15664445 248 18127703625217514854", "15815584 197 18267043785107781205", "15927050 60 18267870651673998310", "17818456 19 17613998920892842020", "21033648 29 18197773508443802792", "21049683 271 18190191079079832798", "22182313 1 17822558418350656773", "23559900 14 18261679186461296459", "249999 5 18410013204662981649", "3411729 13 18411134749067005648", "5104073 3 18336841823159151521", "5109719 28 18411989052696342459", "5265222 85 17905338677696016900", "532947 4 18410295817568674894", "5385378 56 18410014317149714809", "6371380 46 18341615979766968164", "653340 110 17547288265112777128", "6679774 75 17894632587063025194", "67856867 119 18412265000572167581", "79837 15 18048033266034499442", "9777508 108 18122348153523797834", "9981440 41 18263927816515251827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59167, 10, -2 }, { 1357, 10, -2 }, { 705, 10, -2 }, { 112, 10, -2 }, { 262, 10, -1 }, { 707, 10, -2 }, { 6, 10, -2 }, { -1268, 10, -2 }, { 344, 10, -2 }, { -1133, 10, -2 }, { 126, 10, -2 }, { -119, 10, -2 }, { -98, 10, -2 }, { 98, 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 { 1280126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 12, 68, 14, 32, 7, 49, 25, 34, 4, 5, 33, 35, 37, 55, 27, 52, 3, 22, 53, 17, 13, 11, 20, 36, 56, 23, 16, 15, 28, 41, 64, 63, 43, 21, 50, 59, 8, 30, 65, 48, 2, 60, 24, 57, 58, 62, 42, 40, 29, 19, 44, 66, 51, 67, 54, 61, 45, 39, 18, 26, 6, 9, 46, 10, 31, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 0.37", "11 0.31", "12 0.14", "13 -0.15", "14 0.62", "15 -0.15", "16 0.08", "17 0.08", "18 0.17", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.11", "27 0.16", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "33 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "9 0.41" } }, { 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 { 7, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 7 acceptor", "3 4 5 9 cation", "3 5 6 14 cation", "6 19 21 22 23 24 26 rings", "6 5 6 8 9 11 14 rings", "6 7 18 20 25 27 28 rings", "6 8 11 13 15 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }