PC-Compounds ::= { { id { id cid 18771266 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39 }, aid2 { 12, 22, 13, 19, 28, 19, 8, 9, 14, 7, 9, 10, 8, 11, 12, 13, 16, 40, 41, 19, 42, 43, 15, 18, 17, 44, 17, 45, 46, 47, 48, 49, 20, 21, 23, 24, 25, 50, 26, 51, 52, 29, 30, 27, 53, 27, 54, 31, 32, 55, 35, 56, 57, 33, 58, 34, 59, 37, 60, 38, 61, 36, 62, 36, 63, 64, 65, 66, 67, 39, 68, 39, 69, 70 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 25987, 10, -4 }, { -39894, 10, -4 }, { 2981, 10, -3 }, { 13236, 10, -4 }, { -10408, 10, -4 }, { -11128, 10, -4 }, { 2457, 10, -4 }, { 2781, 10, -4 }, { -18814, 10, -4 }, { -16127, 10, -4 }, { 14121, 10, -4 }, { 13038, 10, -4 }, { -33135, 10, -4 }, { -13853, 10, -4 }, { 9737, 10, -4 }, { -18101, 10, -4 }, { -4139, 10, -4 }, { -41279, 10, -4 }, { 18703, 10, -4 }, { -39838, 10, -4 }, { -5049, 10, -3 }, { 34569, 10, -4 }, { -30348, 10, -4 }, { -47609, 10, -4 }, { -58261, 10, -4 }, { 46028, 10, -4 }, { -5682, 10, -3 }, { 35255, 10, -4 }, { -34281, 10, -4 }, { -1728, 10, -3 }, { 57683, 10, -4 }, { 45024, 10, -4 }, { -25148, 10, -4 }, { -8148, 10, -4 }, { 47417, 10, -4 }, { -12082, 10, -4 }, { 68333, 10, -4 }, { 55676, 10, -4 }, { 67329, 10, -4 }, { -25448, 10, -4 }, { -9053, 10, -4 }, { 11676, 10, -4 }, { 22563, 10, -4 }, { -24336, 10, -4 }, { 17017, 10, -4 }, { -8756, 10, -4 }, { -21575, 10, -4 }, { -25547, 10, -4 }, { -636, 10, -3 }, { -51693, 10, -4 }, { 38375, 10, -4 }, { 29697, 10, -4 }, { -46624, 10, -4 }, { -65425, 10, -4 }, { -62868, 10, -4 }, { 27719, 10, -4 }, { 38077, 10, -4 }, { -44422, 10, -4 }, { -14064, 10, -4 }, { 58578, 10, -4 }, { 35978, 10, -4 }, { -28203, 10, -4 }, { 2029, 10, -4 }, { 51823, 10, -4 }, { 54983, 10, -4 }, { 44744, 10, -4 }, { -4964, 10, -4 }, { 77404, 10, -4 }, { 54886, 10, -4 }, { 75615, 10, -4 } }, y { { 10713, 10, -4 }, { 473, 10, -3 }, { -28481, 10, -4 }, { -16422, 10, -4 }, { 988, 10, -3 }, { -12422, 10, -4 }, { -844, 10, -3 }, { 5354, 10, -4 }, { -101, 10, -3 }, { -26325, 10, -4 }, { -1752, 10, -3 }, { 15306, 10, -4 }, { -243, 10, -4 }, { 23388, 10, -4 }, { 2835, 10, -3 }, { -326, 10, -2 }, { 32645, 10, -4 }, { -5725, 10, -4 }, { -20522, 10, -4 }, { -1013, 10, -4 }, { -15823, 10, -4 }, { 20094, 10, -4 }, { 9474, 10, -4 }, { -6398, 10, -4 }, { -21206, 10, -4 }, { 1278, 10, -3 }, { -16494, 10, -4 }, { -32148, 10, -4 }, { 22846, 10, -4 }, { 6188, 10, -4 }, { 10401, 10, -4 }, { 8356, 10, -4 }, { 32931, 10, -4 }, { 16273, 10, -4 }, { -40895, 10, -4 }, { 29643, 10, -4 }, { 36, 10, -2 }, { 1556, 10, -4 }, { -823, 10, -4 }, { -27058, 10, -4 }, { -32555, 10, -4 }, { -27078, 10, -4 }, { -13322, 10, -4 }, { 26076, 10, -4 }, { 36361, 10, -4 }, { -32675, 10, -4 }, { -4293, 10, -3 }, { -27043, 10, -4 }, { 43232, 10, -4 }, { -1962, 10, -3 }, { 27196, 10, -4 }, { 25841, 10, -4 }, { -2855, 10, -4 }, { -29075, 10, -4 }, { -2069, 10, -3 }, { -37682, 10, -4 }, { -23138, 10, -4 }, { 25582, 10, -4 }, { -4185, 10, -4 }, { 13775, 10, -4 }, { 10097, 10, -4 }, { 43344, 10, -4 }, { 13712, 10, -4 }, { -43913, 10, -4 }, { -3557, 10, -3 }, { -49875, 10, -4 }, { 37494, 10, -4 }, { 1736, 10, -4 }, { -1909, 10, -4 }, { -6133, 10, -4 } }, z { { -13385, 10, -4 }, { -22403, 10, -4 }, { 1537, 10, -4 }, { 1211, 10, -3 }, { -13522, 10, -4 }, { -12538, 10, -4 }, { -12655, 10, -4 }, { -13262, 10, -4 }, { -13075, 10, -4 }, { -11948, 10, -4 }, { -12207, 10, -4 }, { -13659, 10, -4 }, { -13173, 10, -4 }, { -14149, 10, -4 }, { -14253, 10, -4 }, { -25761, 10, -4 }, { -1452, 10, -3 }, { -1872, 10, -4 }, { 1961, 10, -4 }, { 11178, 10, -4 }, { -4664, 10, -4 }, { -7146, 10, -4 }, { 1438, 10, -3 }, { 21435, 10, -4 }, { 5592, 10, -4 }, { -794, 10, -4 }, { 18641, 10, -4 }, { 14256, 10, -4 }, { 13844, 10, -4 }, { 1799, 10, -3 }, { -808, 10, -3 }, { 12397, 10, -4 }, { 16921, 10, -4 }, { 21067, 10, -4 }, { 12076, 10, -4 }, { 20533, 10, -4 }, { -2173, 10, -4 }, { 18302, 10, -4 }, { 11017, 10, -4 }, { -6319, 10, -4 }, { -6334, 10, -4 }, { -16983, 10, -4 }, { -17767, 10, -4 }, { -14465, 10, -4 }, { -14904, 10, -4 }, { -31466, 10, -4 }, { -24756, 10, -4 }, { -3156, 10, -3 }, { -15081, 10, -4 }, { -14778, 10, -4 }, { -14604, 10, -4 }, { 871, 10, -4 }, { 3167, 10, -3 }, { 3421, 10, -4 }, { 26627, 10, -4 }, { 1997, 10, -3 }, { 19793, 10, -4 }, { 11029, 10, -4 }, { 1855, 10, -3 }, { -18372, 10, -4 }, { 18164, 10, -4 }, { 16485, 10, -4 }, { 23864, 10, -4 }, { 21618, 10, -4 }, { 6218, 10, -4 }, { 641, 10, -3 }, { 22906, 10, -4 }, { -7849, 10, -4 }, { 28565, 10, -4 }, { 15611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011E6D4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1082707, 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 { 50847, 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 { "1100329 8 17841441624461676981", "11595378 159 17988645172647663288", "12422481 6 18266180539451668296", "13140716 1 18050854621603738861", "13782708 43 16226043448220899272", "14028597 1 18272661168359742048", "14415361 192 18060139851308856193", "14840074 17 18408887373380728652", "14950920 106 18265612078834018202", "19319366 153 18050297156608358319", "20721686 56 18188474775915427398", "22223350 30 17837490022183585099", "23569914 2 14546749241745818554", "3459 110 18265051328198673080", "392239 28 17845942938902942353", "460360 51 18192992626233275644", "469060 322 18261115166644858644", "56638632 33 18409165545849849283", "9896288 288 18058183755487256545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77414, 10, -2 }, { 1339, 10, -2 }, { 425, 10, -2 }, { 254, 10, -2 }, { 128, 10, -1 }, { 128, 10, -2 }, { -15, 10, -2 }, { 457, 10, -2 }, { -62, 10, -1 }, { 76, 10, -2 }, { -31, 10, -2 }, { -144, 10, -2 }, { -24, 10, -2 }, { -227, 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 { 1703732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 2, 42, 35, 16, 22, 44, 41, 5, 19, 11, 39, 21, 28, 48, 9, 14, 40, 4, 12, 17, 33, 27, 7, 30, 34, 18, 31, 45, 15, 43, 29, 3, 47, 20, 37, 24, 6, 36, 38, 26, 23, 46, 8, 32, 13, 25, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.36", "10 0.18", "11 0.24", "12 0.12", "13 0.57", "14 -0.18", "15 -0.15", "17 -0.15", "18 0.09", "19 0.66", "2 -0.57", "21 -0.15", "22 0.42", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "44 0.15", "45 0.15", "49 0.15", "5 0.33", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.18", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.18", "70 0.15", "8 -0.2", "9 -0.24" } }, { 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 { 11, 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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 9 rings", "6 18 20 21 24 25 27 rings", "6 23 29 30 33 34 36 rings", "6 26 31 32 37 38 39 rings", "6 5 8 12 14 15 17 rings" } } }, count { heavy-atom 39, 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 1 } } }