PC-Compounds ::= { { id { id cid 55765259 }, 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 }, element { f, f, f, f, f, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 21, 28, 28, 28, 31, 19, 29, 13, 14, 38, 19, 20, 44, 26, 29, 49, 12, 13, 15, 14, 16, 18, 17, 19, 36, 37, 21, 39, 22, 43, 40, 41, 42, 23, 24, 22, 45, 25, 28, 27, 46, 26, 47, 27, 48, 30, 31, 32, 33, 34, 50, 35, 51, 35, 52, 53 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -55179, 10, -4 }, { 2493, 10, -4 }, { -10662, 10, -4 }, { -14772, 10, -4 }, { 54503, 10, -4 }, { -17616, 10, -4 }, { 47087, 10, -4 }, { -57178, 10, -4 }, { -15357, 10, -4 }, { 39248, 10, -4 }, { -45442, 10, -4 }, { -50527, 10, -4 }, { -49701, 10, -4 }, { -5785, 10, -3 }, { -37102, 10, -4 }, { -49598, 10, -4 }, { -64315, 10, -4 }, { -47436, 10, -4 }, { -22235, 10, -4 }, { -1576, 10, -4 }, { -56013, 10, -4 }, { -63253, 10, -4 }, { 3878, 10, -4 }, { 6576, 10, -4 }, { 17483, 10, -4 }, { 25636, 10, -4 }, { 20182, 10, -4 }, { -4621, 10, -4 }, { 48895, 10, -4 }, { 62738, 10, -4 }, { 64873, 10, -4 }, { 73608, 10, -4 }, { 77877, 10, -4 }, { 86613, 10, -4 }, { 88747, 10, -4 }, { -381, 10, -2 }, { -40684, 10, -4 }, { -61581, 10, -4 }, { -43985, 10, -4 }, { -37326, 10, -4 }, { -54535, 10, -4 }, { -48569, 10, -4 }, { -69954, 10, -4 }, { -20784, 10, -4 }, { -68156, 10, -4 }, { 3155, 10, -4 }, { 21828, 10, -4 }, { 25836, 10, -4 }, { 42366, 10, -4 }, { 72158, 10, -4 }, { 79536, 10, -4 }, { 95078, 10, -4 }, { 98873, 10, -4 } }, y { { 34905, 10, -4 }, { 32205, 10, -4 }, { 20738, 10, -4 }, { 21911, 10, -4 }, { 16287, 10, -4 }, { -29632, 10, -4 }, { -21127, 10, -4 }, { -16924, 10, -4 }, { -6276, 10, -4 }, { 874, 10, -4 }, { -13738, 10, -4 }, { -115, 10, -3 }, { -23238, 10, -4 }, { -3429, 10, -4 }, { -16191, 10, -4 }, { 12005, 10, -4 }, { 6831, 10, -4 }, { -37808, 10, -4 }, { -18367, 10, -4 }, { -4311, 10, -4 }, { 22367, 10, -4 }, { 19798, 10, -4 }, { 8522, 10, -4 }, { -15417, 10, -4 }, { 10252, 10, -4 }, { -853, 10, -4 }, { -13686, 10, -4 }, { 20594, 10, -4 }, { -9001, 10, -4 }, { -4008, 10, -4 }, { 8575, 10, -4 }, { -1194, 10, -3 }, { 13226, 10, -4 }, { -7289, 10, -4 }, { 5294, 10, -4 }, { -8001, 10, -4 }, { -25112, 10, -4 }, { -21466, 10, -4 }, { 14211, 10, -4 }, { -39965, 10, -4 }, { -42786, 10, -4 }, { -4229, 10, -3 }, { 4841, 10, -4 }, { 2195, 10, -4 }, { 27998, 10, -4 }, { -25663, 10, -4 }, { 20216, 10, -4 }, { -22759, 10, -4 }, { 10555, 10, -4 }, { -2175, 10, -3 }, { 23023, 10, -4 }, { -13458, 10, -4 }, { 8918, 10, -4 } }, z { { -109, 10, -3 }, { -9611, 10, -4 }, { -22581, 10, -4 }, { -1319, 10, -4 }, { 12927, 10, -4 }, { -1006, 10, -3 }, { 1948, 10, -4 }, { 15956, 10, -4 }, { -10929, 10, -4 }, { -777, 10, -4 }, { -2613, 10, -4 }, { 1651, 10, -4 }, { 6381, 10, -4 }, { 13322, 10, -4 }, { -14568, 10, -4 }, { -3312, 10, -4 }, { 20306, 10, -4 }, { 6889, 10, -4 }, { -11574, 10, -4 }, { -8379, 10, -4 }, { 3569, 10, -4 }, { 15194, 10, -4 }, { -8034, 10, -4 }, { -6188, 10, -4 }, { -5498, 10, -4 }, { -3307, 10, -4 }, { -3652, 10, -4 }, { -10345, 10, -4 }, { 1628, 10, -4 }, { 3725, 10, -4 }, { 9352, 10, -4 }, { 5, 10, -3 }, { 11305, 10, -4 }, { 2003, 10, -4 }, { 763, 10, -3 }, { -21798, 10, -4 }, { -19867, 10, -4 }, { 23841, 10, -4 }, { -12345, 10, -4 }, { 10487, 10, -4 }, { 13579, 10, -4 }, { -3033, 10, -4 }, { 29358, 10, -4 }, { -12408, 10, -4 }, { 20377, 10, -4 }, { -6282, 10, -4 }, { -5208, 10, -4 }, { -2056, 10, -4 }, { -924, 10, -4 }, { -4398, 10, -4 }, { 15685, 10, -4 }, { -869, 10, -4 }, { 9148, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0352E90B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851181, 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 { 50839, 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 { "10 15 18342176652506079074", "10076449 9 13912613744910106636", "10190108 129 18113621158288999450", "10554248 39 14548746101586896940", "10577160 183 12175628335203399108", "11135926 11 18113612365826637282", "12422481 6 18411419492634907709", "13111901 25 18334019423670740380", "13383668 254 16486389102614613192", "13782708 43 14562526288948617298", "14394314 77 18408885105263619024", "14856354 85 17968100854171528271", "15021287 119 17313108574701310669", "15274700 242 17968360261585056762", "15444296 121 18188217605536354027", "15461852 350 17131825495887324871", "16110190 28 18409171021600211789", "17780758 139 18408323294241265979", "18603816 31 15575007195263171425", "18608769 82 18335136480339523144", "19315958 150 17845662451642141559", "19611394 137 18413672396535516544", "21033648 29 17560256760070767223", "22288116 15 8790884094477345770", "23522609 53 17750541570551252676", "23576562 1 12391210747986686410", "24771293 8 18341608278895478716", "2747138 104 18187926218644789234", "2838139 119 14764347145532178163", "3383291 50 17822576108989042506", "4169191 19 17632859706995437958", "4938544 92 18040711429859749253", "5028188 123 17916871339648277540", "5104073 3 18409725153696117834", "54039377 194 11097867289566593729", "552612 73 18130213956856897000", "58083652 198 17385721452039114077", "6086070 43 16558451063600156417", "6201460 15 13628372530426441153", "6328613 192 18060135440308155946", "7226269 152 17632579336094296107", "9953998 17 18411702063023970729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65723, 10, -2 }, { 2466, 10, -2 }, { 336, 10, -2 }, { 145, 10, -2 }, { 3969, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 234, 10, -2 }, { 1353, 10, -2 }, { -588, 10, -2 }, { -24, 10, -2 }, { -171, 10, -2 }, { 31, 10, -2 }, { 47, 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 { 1453552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 352, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 149, 143, 103, 137, 127, 8, 158, 122, 56, 85, 124, 107, 123, 28, 76, 78, 171, 52, 159, 150, 45, 100, 121, 29, 168, 125, 94, 35, 111, 65, 41, 27, 98, 110, 74, 142, 157, 58, 75, 145, 40, 68, 34, 53, 161, 154, 70, 170, 153, 131, 44, 81, 128, 109, 51, 88, 167, 84, 21, 140, 151, 119, 169, 104, 54, 20, 82, 152, 147, 22, 80, 39, 89, 24, 57, 160, 132, 139, 90, 55, 63, 120, 77, 42, 101, 156, 59, 165, 69, 113, 172, 162, 163, 46, 129, 71, 112, 102, 19, 144, 87, 50, 49, 61, 105, 17, 23, 135, 155, 33, 138, 141, 91, 166, 96, 48, 72, 79, 26, 130, 114, 36, 116, 37, 31, 95, 118, 136, 62, 73, 99, 43, 18, 106, 14, 66, 86, 115, 25, 83, 148, 9, 16, 11, 97, 126, 30, 67, 10, 164, 146, 134, 2, 133, 13, 108, 38, 32, 60, 64, 7, 12, 92, 3, 6, 117, 5, 93, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.19", "10 -0.55", "11 -0.18", "13 -0.33", "14 -0.15", "15 0.24", "16 -0.15", "17 -0.15", "18 0.18", "19 0.57", "2 -0.34", "20 0.12", "21 0.19", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 1.16", "29 0.54", "3 -0.34", "30 0.09", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "38 0.27", "39 0.15", "4 -0.34", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.19", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.57", "8 0.03", "9 -0.55" } }, { 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 { 8, 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 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "5 8 11 12 13 14 rings", "6 12 14 16 17 21 22 rings", "6 20 23 24 25 26 27 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 } } }