PC-Compounds ::= { { id { id cid 19010798 }, 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, 71, 72, 73 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 6, 25, 36, 73, 36, 5, 8, 19, 9, 11, 10, 12, 37, 8, 11, 15, 22, 16, 38, 39, 18, 40, 41, 42, 20, 21, 14, 17, 43, 44, 29, 30, 45, 26, 27, 28, 46, 47, 23, 24, 35, 48, 49, 33, 50, 23, 51, 24, 52, 34, 53, 54, 55, 31, 32, 31, 56, 32, 57, 36, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 34, 68, 69, 70, 71, 72 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 12, below 37, parity any, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 25297, 10, -4 }, { -105288, 10, -4 }, { -85708, 10, -4 }, { -46032, 10, -4 }, { -50669, 10, -4 }, { 34864, 10, -4 }, { -28121, 10, -4 }, { -32125, 10, -4 }, { -65085, 10, -4 }, { 41558, 10, -4 }, { -39823, 10, -4 }, { 445, 10, -2 }, { 71672, 10, -4 }, { 85686, 10, -4 }, { -14396, 10, -4 }, { -71167, 10, -4 }, { 6216, 10, -3 }, { 51702, 10, -4 }, { -5339, 10, -3 }, { 45045, 10, -4 }, { 52594, 10, -4 }, { -25282, 10, -4 }, { 53938, 10, -4 }, { 61489, 10, -4 }, { 1228, 10, -3 }, { -7432, 10, -4 }, { -8018, 10, -4 }, { -8604, 10, -3 }, { 93018, 10, -4 }, { 84836, 10, -4 }, { 5904, 10, -4 }, { 5317, 10, -4 }, { -46895, 10, -4 }, { -32362, 10, -4 }, { 57886, 10, -4 }, { -91915, 10, -4 }, { 29917, 10, -4 }, { -70782, 10, -4 }, { -66374, 10, -4 }, { 46372, 10, -4 }, { 33801, 10, -4 }, { -40333, 10, -4 }, { 6734, 10, -3 }, { 72697, 10, -4 }, { 91432, 10, -4 }, { -69733, 10, -4 }, { -65654, 10, -4 }, { 4679, 10, -3 }, { 59743, 10, -4 }, { -642, 10, -2 }, { 38688, 10, -4 }, { 52122, 10, -4 }, { -1444, 10, -3 }, { 54305, 10, -4 }, { 67776, 10, -4 }, { -12258, 10, -4 }, { -13297, 10, -4 }, { -8752, 10, -3 }, { -91596, 10, -4 }, { 103429, 10, -4 }, { 88547, 10, -4 }, { 9317, 10, -3 }, { 80412, 10, -4 }, { 79036, 10, -4 }, { 94884, 10, -4 }, { 11126, 10, -4 }, { 10238, 10, -4 }, { -52176, 10, -4 }, { -27355, 10, -4 }, { 63161, 10, -4 }, { 50222, 10, -4 }, { 65079, 10, -4 }, { -109186, 10, -4 } }, y { { -12192, 10, -4 }, { 1284, 10, -3 }, { 24245, 10, -4 }, { -1635, 10, -4 }, { -7016, 10, -4 }, { -14274, 10, -4 }, { -6733, 10, -4 }, { -145, 10, -3 }, { -8688, 10, -4 }, { -27946, 10, -4 }, { -10238, 10, -4 }, { -2636, 10, -4 }, { 30184, 10, -4 }, { 26971, 10, -4 }, { -8137, 10, -4 }, { 3686, 10, -4 }, { 187, 10, -2 }, { -31401, 10, -4 }, { 303, 10, -3 }, { 5843, 10, -4 }, { -676, 10, -4 }, { 379, 10, -3 }, { 16588, 10, -4 }, { 10069, 10, -4 }, { -10865, 10, -4 }, { -1985, 10, -3 }, { 2212, 10, -4 }, { 216, 10, -3 }, { 17035, 10, -4 }, { 21345, 10, -4 }, { -21213, 10, -4 }, { 847, 10, -4 }, { 7957, 10, -4 }, { 8298, 10, -4 }, { -45104, 10, -4 }, { 14252, 10, -4 }, { -14529, 10, -4 }, { -11092, 10, -4 }, { -17355, 10, -4 }, { -28416, 10, -4 }, { -35702, 10, -4 }, { -14645, 10, -4 }, { 38506, 10, -4 }, { 34034, 10, -4 }, { 36314, 10, -4 }, { 12533, 10, -4 }, { 5711, 10, -4 }, { -31276, 10, -4 }, { -23969, 10, -4 }, { 2645, 10, -4 }, { 4324, 10, -4 }, { -7225, 10, -4 }, { 4135, 10, -4 }, { 23257, 10, -4 }, { 11631, 10, -4 }, { -28021, 10, -4 }, { 1141, 10, -3 }, { -6511, 10, -4 }, { 564, 10, -4 }, { 15977, 10, -4 }, { 7051, 10, -4 }, { 20521, 10, -4 }, { 11339, 10, -4 }, { 27973, 10, -4 }, { 20529, 10, -4 }, { -30444, 10, -4 }, { 8944, 10, -4 }, { 11718, 10, -4 }, { 12326, 10, -4 }, { -45459, 10, -4 }, { -5292, 10, -3 }, { -47399, 10, -4 }, { 20692, 10, -4 } }, z { { -13902, 10, -4 }, { -19703, 10, -4 }, { -21095, 10, -4 }, { 14025, 10, -4 }, { 2234, 10, -4 }, { -3525, 10, -4 }, { 1528, 10, -4 }, { 13615, 10, -4 }, { -654, 10, -4 }, { -5607, 10, -4 }, { -5637, 10, -4 }, { -3666, 10, -4 }, { -4068, 10, -4 }, { 1688, 10, -4 }, { -2441, 10, -4 }, { -7616, 10, -4 }, { -393, 10, -3 }, { 5312, 10, -4 }, { 24922, 10, -4 }, { 7272, 10, -4 }, { -14733, 10, -4 }, { 24965, 10, -4 }, { 7139, 10, -4 }, { -14866, 10, -4 }, { -10151, 10, -4 }, { 548, 10, -4 }, { -9284, 10, -4 }, { -10812, 10, -4 }, { -7358, 10, -4 }, { 15899, 10, -4 }, { -3306, 10, -4 }, { -13139, 10, -4 }, { 35593, 10, -4 }, { 355, 10, -2 }, { 3002, 10, -4 }, { -17747, 10, -4 }, { 6294, 10, -4 }, { 8389, 10, -4 }, { -7275, 10, -4 }, { -15458, 10, -4 }, { -5909, 10, -4 }, { -15505, 10, -4 }, { 1648, 10, -4 }, { -14303, 10, -4 }, { 1933, 10, -4 }, { -1273, 10, -4 }, { -16895, 10, -4 }, { 15111, 10, -4 }, { 5604, 10, -4 }, { 24541, 10, -4 }, { 15945, 10, -4 }, { -2338, 10, -3 }, { 25094, 10, -4 }, { 15711, 10, -4 }, { -23591, 10, -4 }, { 5859, 10, -4 }, { -1169, 10, -3 }, { -17343, 10, -4 }, { -1503, 10, -4 }, { -4102, 10, -4 }, { -7099, 10, -4 }, { -17737, 10, -4 }, { 16209, 10, -4 }, { 22403, 10, -4 }, { 20198, 10, -4 }, { -972, 10, -4 }, { -18457, 10, -4 }, { 44271, 10, -4 }, { 44237, 10, -4 }, { -6584, 10, -4 }, { 3006, 10, -4 }, { 10925, 10, -4 }, { -24107, 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 "012214EE00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872611, 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 { 5598, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319688 67 16298385735121149525", "10429389 143 18408320004196383045", "10533779 1 18057596780463481280", "11135609 187 18410291428434579303", "11387372 6 10303802186889640909", "11443803 9 17022896862434894123", "11456790 92 15430037656477103037", "11796584 16 15285656403150028466", "11991303 11 13973964315817978237", "12838862 33 18130780205445317680", "13540713 4 17822842067124027766", "14118638 360 17632304466508098912", "14394314 77 17702685305293486400", "1454969 45 16271928212549217637", "15131766 46 18267294516529440948", "15183329 4 14404641912974819122", "15289351 153 17846786213762579010", "1577012 14 17632026268660065611", "16991971 28 15625931085267837213", "16992752 21 16128658553431894721", "21033648 29 17676204671418066215", "21362857 166 16343424998936364390", "21792934 111 17967808324001102558", "249057 25 17845658031973406555", "3633792 109 18268709403949312183", "4516262 110 18342175605446623596", "504579 68 17489587874429056269", "5385378 56 18410858777214817626", "54039377 194 8358268042305832144", "57035037 87 18408881837585044589", "58083652 198 18411422765215520371", "6523845 18 13183024020843724124", "6636735 143 17459196342313956449", "6673363 416 16415206727494181112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71827, 10, -2 }, { 316, 10, -1 }, { 333, 10, -2 }, { 253, 10, -2 }, { 1829, 10, -2 }, { 248, 10, -2 }, { 217, 10, -2 }, { -2436, 10, -2 }, { -1248, 10, -2 }, { -958, 10, -2 }, { 16, 10, -2 }, { 62, 10, -1 }, { -158, 10, -2 }, { 75, 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 { 1532511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3991, 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 { 5, 107, 161, 96, 4, 26, 150, 39, 171, 82, 166, 123, 16, 110, 145, 75, 170, 157, 50, 160, 134, 66, 105, 61, 118, 153, 138, 139, 1, 175, 27, 47, 144, 8, 52, 87, 32, 79, 152, 165, 146, 59, 97, 149, 129, 94, 80, 23, 158, 102, 159, 98, 125, 35, 108, 3, 46, 133, 163, 83, 58, 73, 130, 74, 28, 174, 62, 169, 71, 77, 140, 91, 126, 55, 90, 33, 67, 81, 154, 37, 135, 114, 25, 89, 42, 137, 167, 38, 148, 143, 131, 60, 95, 121, 19, 132, 68, 142, 111, 84, 124, 104, 106, 34, 128, 127, 65, 112, 86, 115, 20, 13, 141, 15, 151, 9, 122, 11, 172, 156, 93, 101, 164, 136, 168, 10, 45, 173, 29, 69, 24, 120, 85, 56, 57, 147, 14, 162, 99, 7, 36, 6, 51, 109, 119, 18, 78, 70, 116, 103, 31, 155, 22, 100, 41, 63, 72, 12, 21, 40, 117, 54, 76, 88, 49, 113, 64, 30, 48, 92, 2, 43, 44, 53, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "11 -0.15", "12 -0.14", "13 0.14", "15 0.05", "17 -0.14", "19 -0.18", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.11", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.06", "3 -0.57", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "36 0.66", "4 0.33", "42 0.15", "5 -0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.42", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.05", "73 0.5", "8 -0.2", "9 0.18" } }, { 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 { 12, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 cation", "3 14 29 30 hydrophobe", "3 2 3 36 anion", "5 4 5 7 8 11 rings", "6 12 17 20 21 23 24 rings", "6 15 25 26 27 31 32 rings", "6 4 8 19 22 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }