PC-Compounds ::= { { id { id cid 70690492 }, 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 }, element { f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27 }, aid2 { 15, 9, 37, 10, 38, 16, 50, 26, 27, 26, 8, 9, 12, 28, 10, 13, 29, 11, 30, 11, 31, 32, 33, 14, 34, 35, 15, 36, 17, 39, 16, 18, 40, 20, 41, 19, 42, 43, 21, 44, 45, 22, 46, 47, 23, 48, 49, 24, 51, 52, 25, 53, 54, 26, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 40, parity clockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 36, right 15, rtop 1, rbottom 16, parity same, type planar }, planar { left 14, ltop 12, lbottom 39, right 17, rtop 20, rbottom 41, parity same, type planar } }, 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 }, conformers { { x { { -20158, 10, -4 }, { 26394, 10, -4 }, { -1006, 10, -4 }, { -29532, 10, -4 }, { 41636, 10, -4 }, { 23015, 10, -4 }, { 1781, 10, -3 }, { 3905, 10, -4 }, { 27071, 10, -4 }, { 6297, 10, -4 }, { 21359, 10, -4 }, { 1908, 10, -3 }, { -6587, 10, -4 }, { 32937, 10, -4 }, { -17918, 10, -4 }, { -28339, 10, -4 }, { 36913, 10, -4 }, { -41938, 10, -4 }, { -52754, 10, -4 }, { 27945, 10, -4 }, { -6641, 10, -3 }, { 35489, 10, -4 }, { -77129, 10, -4 }, { 43404, 10, -4 }, { -90644, 10, -4 }, { 34586, 10, -4 }, { 34572, 10, -4 }, { 20007, 10, -4 }, { 816, 10, -4 }, { 37523, 10, -4 }, { 3205, 10, -4 }, { 23461, 10, -4 }, { 25782, 10, -4 }, { 16797, 10, -4 }, { 11643, 10, -4 }, { -4748, 10, -4 }, { 32269, 10, -4 }, { 945, 10, -4 }, { 40083, 10, -4 }, { -25436, 10, -4 }, { 47082, 10, -4 }, { -41053, 10, -4 }, { -45191, 10, -4 }, { -53875, 10, -4 }, { -49522, 10, -4 }, { 23198, 10, -4 }, { 19865, 10, -4 }, { -65338, 10, -4 }, { -69707, 10, -4 }, { -20909, 10, -4 }, { 2826, 10, -3 }, { 42441, 10, -4 }, { -74182, 10, -4 }, { -7803, 10, -3 }, { 48658, 10, -4 }, { 5097, 10, -3 }, { -94006, 10, -4 }, { -90154, 10, -4 }, { -98162, 10, -4 }, { 24678, 10, -4 }, { 33684, 10, -4 }, { 40348, 10, -4 } }, y { { -1595, 10, -3 }, { -33785, 10, -4 }, { -36001, 10, -4 }, { 11392, 10, -4 }, { 12524, 10, -4 }, { 25208, 10, -4 }, { -11247, 10, -4 }, { -16632, 10, -4 }, { -22617, 10, -4 }, { -23804, 10, -4 }, { -26782, 10, -4 }, { -7579, 10, -4 }, { -606, 10, -3 }, { -2879, 10, -4 }, { -5916, 10, -4 }, { 4841, 10, -4 }, { 9886, 10, -4 }, { -1124, 10, -4 }, { 9666, 10, -4 }, { 21028, 10, -4 }, { 4092, 10, -4 }, { 32251, 10, -4 }, { 14865, 10, -4 }, { 27701, 10, -4 }, { 8755, 10, -4 }, { 21829, 10, -4 }, { 6339, 10, -4 }, { -2444, 10, -4 }, { -24109, 10, -4 }, { -19463, 10, -4 }, { -17755, 10, -4 }, { -37256, 10, -4 }, { -20507, 10, -4 }, { -16202, 10, -4 }, { -3, 10, -4 }, { 2014, 10, -4 }, { -40669, 10, -4 }, { -40276, 10, -4 }, { -10312, 10, -4 }, { 12398, 10, -4 }, { 1238, 10, -3 }, { -6629, 10, -4 }, { -827, 10, -3 }, { 15019, 10, -4 }, { 17054, 10, -4 }, { 254, 10, -2 }, { 17496, 10, -4 }, { -1429, 10, -4 }, { -3156, 10, -4 }, { 15385, 10, -4 }, { 39967, 10, -4 }, { 37034, 10, -4 }, { 21816, 10, -4 }, { 20685, 10, -4 }, { 36263, 10, -4 }, { 20341, 10, -4 }, { 2019, 10, -4 }, { 3076, 10, -4 }, { 16619, 10, -4 }, { 2934, 10, -4 }, { 13387, 10, -4 }, { -2328, 10, -4 } }, z { { 15258, 10, -4 }, { 8434, 10, -4 }, { -13573, 10, -4 }, { 17887, 10, -4 }, { -20962, 10, -4 }, { -16004, 10, -4 }, { 407, 10, -3 }, { 278, 10, -4 }, { -359, 10, -4 }, { -13144, 10, -4 }, { -13909, 10, -4 }, { 18811, 10, -4 }, { -727, 10, -4 }, { 22032, 10, -4 }, { 6446, 10, -4 }, { 5276, 10, -4 }, { 20969, 10, -4 }, { 1419, 10, -4 }, { 4, 10, -3 }, { 16415, 10, -4 }, { -4099, 10, -4 }, { 9166, 10, -4 }, { -5789, 10, -4 }, { -3113, 10, -4 }, { -9167, 10, -4 }, { -13893, 10, -4 }, { -31762, 10, -4 }, { -2131, 10, -4 }, { 7723, 10, -4 }, { -116, 10, -3 }, { -21751, 10, -4 }, { -16311, 10, -4 }, { -21718, 10, -4 }, { 25201, 10, -4 }, { 21548, 10, -4 }, { -7786, 10, -4 }, { 4878, 10, -4 }, { -22086, 10, -4 }, { 25466, 10, -4 }, { -2119, 10, -4 }, { 2389, 10, -3 }, { -803, 10, -3 }, { 9093, 10, -4 }, { 9545, 10, -4 }, { -7399, 10, -4 }, { 25288, 10, -4 }, { 9951, 10, -4 }, { -13519, 10, -4 }, { 3451, 10, -4 }, { 19967, 10, -4 }, { 6232, 10, -4 }, { 16184, 10, -4 }, { -13734, 10, -4 }, { 3455, 10, -4 }, { -7489, 10, -4 }, { -184, 10, -4 }, { -1219, 10, -4 }, { -18512, 10, -4 }, { -10359, 10, -4 }, { -28562, 10, -4 }, { -40079, 10, -4 }, { -35083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A6BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 344305, 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 { 55822, 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 { "11408170 132 18129659683418180925", "12047536 79 12901534763688588791", "12147406 95 15697713697475990185", "12633257 1 15286747205106504280", "12661589 4 12247384723164110365", "13965767 371 18190441935408854036", "14251757 17 17343815800177544946", "15082195 135 18271813384960662055", "15475509 35 10735879461067253797", "20567600 9 18201174164611157032", "21304303 94 15985106327118027134", "21421861 104 7997964657125178106", "22149856 69 18060142017058335259", "23559900 14 18335425608336688515", "3044373 193 17894628137529471353", "34797466 226 15841260520208744577", "513532 50 17418092109416542336", "57527295 17 15194468398190156304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51903, 10, -2 }, { 1565, 10, -2 }, { 385, 10, -2 }, { 237, 10, -2 }, { 5153, 10, -2 }, { 126, 10, -2 }, { -79, 10, -2 }, { -122, 10, -1 }, { -417, 10, -2 }, { -57, 10, -1 }, { -82, 10, -2 }, { -386, 10, -2 }, { -52, 10, -2 }, { -1, 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 { 1018465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 151, 113, 75, 23, 173, 164, 179, 152, 85, 117, 81, 42, 127, 160, 170, 14, 34, 176, 187, 104, 188, 31, 96, 140, 9, 13, 36, 166, 83, 181, 58, 49, 69, 185, 139, 47, 50, 41, 118, 107, 158, 54, 148, 156, 109, 178, 122, 25, 108, 177, 149, 103, 30, 48, 68, 18, 37, 101, 144, 159, 52, 161, 100, 175, 80, 138, 128, 72, 57, 92, 21, 53, 126, 153, 43, 142, 115, 74, 98, 186, 86, 123, 5, 7, 116, 130, 56, 165, 114, 15, 78, 95, 29, 70, 90, 27, 39, 136, 135, 63, 120, 19, 119, 154, 24, 134, 155, 67, 143, 28, 40, 64, 99, 163, 167, 2, 71, 162, 145, 182, 169, 16, 129, 150, 171, 22, 17, 172, 157, 168, 55, 62, 88, 121, 59, 97, 110, 141, 35, 125, 111, 3, 131, 73, 106, 180, 89, 61, 6, 93, 133, 32, 45, 137, 44, 79, 102, 174, 91, 60, 46, 112, 20, 8, 4, 183, 65, 124, 105, 10, 11, 77, 132, 94, 87, 146, 51, 84, 184, 147, 82, 76, 12, 38, 66, 33, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.15", "10 0.28", "12 0.14", "13 -0.29", "14 -0.29", "15 0.01", "16 0.42", "17 -0.29", "2 -0.68", "20 0.14", "24 0.06", "26 0.66", "27 0.28", "3 -0.68", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "41 0.15", "5 -0.43", "50 0.4", "6 -0.57", "8 0.14", "9 0.28" } }, { 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 { 14, 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 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "4 17 20 22 24 hydrophobe", "4 18 19 21 23 hydrophobe", "5 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }