PC-Compound ::= { id { id cid 49795380 }, 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, 58, 59, 60, 61 }, element { o, o, o, n, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 25, 30, 34, 33, 9, 10, 12, 10, 16, 14, 33, 44, 21, 25, 49, 22, 31, 32, 13, 16, 14, 12, 15, 17, 35, 18, 20, 15, 36, 37, 26, 27, 19, 38, 23, 25, 24, 39, 22, 40, 41, 42, 43, 24, 45, 46, 28, 47, 29, 48, 30, 50, 30, 51, 53, 54, 55, 52, 56, 57, 58, 59, 60, 61 }, order { double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 46145, 10, -4 }, { -215, 10, -3 }, { -60241, 10, -4 }, { -1975, 10, -3 }, { -34506, 10, -4 }, { -53076, 10, -4 }, { 32617, 10, -4 }, { 59746, 10, -4 }, { -13737, 10, -4 }, { -32416, 10, -4 }, { -22432, 10, -4 }, { -14781, 10, -4 }, { -426, 10, -4 }, { -40592, 10, -4 }, { -35865, 10, -4 }, { -22989, 10, -4 }, { -17114, 10, -4 }, { 10562, 10, -4 }, { 23419, 10, -4 }, { 1442, 10, -4 }, { 43013, 10, -4 }, { 49501, 10, -4 }, { 25287, 10, -4 }, { 14298, 10, -4 }, { 34882, 10, -4 }, { -25791, 10, -4 }, { -3407, 10, -4 }, { -20763, 10, -4 }, { 1622, 10, -4 }, { -7056, 10, -4 }, { 62399, 10, -4 }, { 72078, 10, -4 }, { -61882, 10, -4 }, { 11963, 10, -4 }, { -49, 10, -2 }, { -41095, 10, -4 }, { -21989, 10, -4 }, { 8919, 10, -4 }, { -7006, 10, -4 }, { 38303, 10, -4 }, { 50266, 10, -4 }, { 53472, 10, -4 }, { 41545, 10, -4 }, { -56013, 10, -4 }, { 35216, 10, -4 }, { 15751, 10, -4 }, { -36491, 10, -4 }, { 3677, 10, -4 }, { 23436, 10, -4 }, { -27561, 10, -4 }, { 12359, 10, -4 }, { 76154, 10, -4 }, { 69928, 10, -4 }, { 65948, 10, -4 }, { 53353, 10, -4 }, { 79733, 10, -4 }, { 70581, 10, -4 }, { -71302, 10, -4 }, { 1542, 10, -3 }, { 17387, 10, -4 }, { 14109, 10, -4 } }, y { { -26227, 10, -4 }, { 58539, 10, -4 }, { 13046, 10, -4 }, { -16189, 10, -4 }, { -31519, 10, -4 }, { -9209, 10, -4 }, { -9445, 10, -4 }, { 15405, 10, -4 }, { -28402, 10, -4 }, { -186, 10, -2 }, { 7374, 10, -4 }, { -3479, 10, -4 }, { -30442, 10, -4 }, { -7201, 10, -4 }, { 5147, 10, -4 }, { -37625, 10, -4 }, { 20795, 10, -4 }, { -24882, 10, -4 }, { -26869, 10, -4 }, { -3799, 10, -3 }, { -2377, 10, -4 }, { 8213, 10, -4 }, { -34415, 10, -4 }, { -39977, 10, -4 }, { -21062, 10, -4 }, { 31045, 10, -4 }, { 23232, 10, -4 }, { 43729, 10, -4 }, { 35916, 10, -4 }, { 46163, 10, -4 }, { 2844, 10, -3 }, { 7546, 10, -4 }, { 987, 10, -4 }, { 60334, 10, -4 }, { -2982, 10, -4 }, { 1434, 10, -3 }, { -48384, 10, -4 }, { -19403, 10, -4 }, { -4238, 10, -3 }, { 2217, 10, -4 }, { -9759, 10, -4 }, { 3829, 10, -4 }, { 15122, 10, -4 }, { -18784, 10, -4 }, { -3604, 10, -3 }, { -45839, 10, -4 }, { 29478, 10, -4 }, { 15629, 10, -4 }, { -513, 10, -3 }, { 51661, 10, -4 }, { 37137, 10, -4 }, { 5286, 10, -4 }, { 3394, 10, -3 }, { 275, 10, -2 }, { 34625, 10, -4 }, { 13014, 10, -4 }, { -1878, 10, -4 }, { -3101, 10, -4 }, { 58849, 10, -4 }, { 54055, 10, -4 }, { 70747, 10, -4 } }, z { { 173, 10, -4 }, { -1221, 10, -3 }, { 14233, 10, -4 }, { -19, 10, -3 }, { 665, 10, -3 }, { 12724, 10, -4 }, { 8718, 10, -4 }, { 1452, 10, -3 }, { -1871, 10, -4 }, { 5028, 10, -4 }, { -537, 10, -4 }, { -2958, 10, -4 }, { -7083, 10, -4 }, { 7604, 10, -4 }, { 4962, 10, -4 }, { 2402, 10, -4 }, { -3583, 10, -4 }, { -533, 10, -4 }, { -5565, 10, -4 }, { -18665, 10, -4 }, { 1585, 10, -3 }, { 7059, 10, -4 }, { -17146, 10, -4 }, { -23695, 10, -4 }, { 1245, 10, -4 }, { -7355, 10, -4 }, { -2706, 10, -4 }, { -10251, 10, -4 }, { -5602, 10, -4 }, { -9376, 10, -4 }, { 8397, 10, -4 }, { 1525, 10, -3 }, { 15626, 10, -4 }, { -11114, 10, -4 }, { -735, 10, -3 }, { 691, 10, -3 }, { 2663, 10, -4 }, { 8713, 10, -4 }, { -23921, 10, -4 }, { 24613, 10, -4 }, { 19403, 10, -4 }, { -2194, 10, -4 }, { 3937, 10, -4 }, { 14484, 10, -4 }, { -2126, 10, -3 }, { -32722, 10, -4 }, { -8398, 10, -4 }, { 476, 10, -4 }, { 8762, 10, -4 }, { -1324, 10, -3 }, { -4661, 10, -4 }, { 5327, 10, -4 }, { 14153, 10, -4 }, { -1931, 10, -4 }, { 8404, 10, -4 }, { 2088, 10, -3 }, { 20604, 10, -4 }, { 19647, 10, -4 }, { -828, 10, -4 }, { -18264, 10, -4 }, { -13735, 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 "02F7D13400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1087159, 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 { 55935, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "10256941 240 17483975035226231692", "12107183 9 18268139856567694665", "12788726 201 17841399778432236439", "14394314 77 18125720089430636004", "14725015 67 18124873718642552659", "14747282 140 17977680714195096636", "15160629 57 17915452801238231077", "15351339 4 15529132954279824128", "15840311 113 17534602001747246241", "15961568 22 18411140191117805526", "16067690 210 18202013126785760370", "16110190 28 18339362938053256280", "17627616 140 16899064059421933230", "19611394 137 17770495331589969714", "21033648 144 18334301984752028110", "21049683 118 16765910448546450849", "21796203 349 17840559549722089544", "24771293 8 18334292072694801259", "25019877 29 16952526871794146502", "474144 1 17773304644181076292", "50080093 196 17261055229385393280", "5047190 48 18409166606321402012", "50677037 204 17615147498892061560", "508706 21 17834955652055118391", "5252454 2 17895208670783993674", "6608658 132 18119828915040226550", "9982175 69 17694809680103755404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65719, 10, -2 }, { 1247, 10, -2 }, { 868, 10, -2 }, { 163, 10, -2 }, { 1187, 10, -2 }, { 977, 10, -2 }, { -27, 10, -2 }, { 268, 10, -2 }, { 1062, 10, -2 }, { 103, 10, -2 }, { -609, 10, -2 }, { 57, 10, -2 }, { -49, 10, -2 }, { 26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1428839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 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, 8, 11, 53, 52, 19, 51, 44, 40, 57, 43, 39, 20, 56, 47, 42, 10, 46, 26, 4, 17, 41, 9, 45, 54, 35, 31, 21, 38, 37, 6, 27, 32, 25, 12, 28, 36, 33, 2, 14, 13, 16, 23, 48, 34, 49, 50, 29, 24, 22, 55, 5, 30, 3, 18, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.57", "10 0.14", "11 -0.03", "12 -0.18", "13 0.05", "14 0.15", "15 -0.15", "16 0.08", "17 0.03", "18 -0.15", "19 0.09", "2 -0.36", "20 -0.15", "21 0.3", "22 0.27", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.27", "32 0.27", "33 0.57", "34 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "58 0.06", "6 -0.54", "7 -0.73", "8 -0.81", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "3 4 5 10 cation", "5 4 5 9 10 16 rings", "6 13 18 19 20 23 24 rings", "6 17 26 27 28 29 30 rings", "6 4 10 11 12 14 15 rings" } } }, count { heavy-atom 34, 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 4 } }