PC-Compounds ::= { { id { id cid 5494449 }, 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 { s, o, n, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 26, 27, 14, 14, 20, 47, 15, 16, 19, 17, 18, 21, 19, 26, 25, 26, 25, 30, 56, 10, 30, 32, 58, 12, 13, 14, 34, 13, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 43, 44, 45, 46, 22, 23, 24, 48, 49, 50, 25, 51, 28, 52, 29, 53, 28, 29, 54, 55, 31, 32, 57, 33, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 { { -8893, 10, -4 }, { 55043, 10, -4 }, { 48471, 10, -4 }, { -50247, 10, -4 }, { -78807, 10, -4 }, { -30467, 10, -4 }, { -906, 10, -3 }, { -7962, 10, -4 }, { 15741, 10, -4 }, { 27943, 10, -4 }, { 71059, 10, -4 }, { 7269, 10, -3 }, { 76961, 10, -4 }, { 57308, 10, -4 }, { -57702, 10, -4 }, { -57419, 10, -4 }, { -71577, 10, -4 }, { -71295, 10, -4 }, { -36293, 10, -4 }, { 3507, 10, -3 }, { -92237, 10, -4 }, { -29272, 10, -4 }, { 27746, 10, -4 }, { 28993, 10, -4 }, { -15543, 10, -4 }, { -17019, 10, -4 }, { 8273, 10, -4 }, { 14349, 10, -4 }, { 15596, 10, -4 }, { 5511, 10, -4 }, { 11434, 10, -4 }, { 25248, 10, -4 }, { 36356, 10, -4 }, { 77931, 10, -4 }, { 63943, 10, -4 }, { 80443, 10, -4 }, { 87586, 10, -4 }, { 71005, 10, -4 }, { -58633, 10, -4 }, { -52502, 10, -4 }, { -51901, 10, -4 }, { -58311, 10, -4 }, { -77154, 10, -4 }, { -70565, 10, -4 }, { -76658, 10, -4 }, { -70267, 10, -4 }, { 52181, 10, -4 }, { -97965, 10, -4 }, { -92044, 10, -4 }, { -97758, 10, -4 }, { -34168, 10, -4 }, { 32352, 10, -4 }, { 34006, 10, -4 }, { 8799, 10, -4 }, { 11015, 10, -4 }, { -13993, 10, -4 }, { 6938, 10, -4 }, { 36448, 10, -4 }, { 32589, 10, -4 }, { 42537, 10, -4 }, { 42733, 10, -4 } }, y { { 29131, 10, -4 }, { 11697, 10, -4 }, { 12727, 10, -4 }, { 55, 10, -3 }, { 1079, 10, -4 }, { 13472, 10, -4 }, { 2439, 10, -4 }, { -2134, 10, -3 }, { -14658, 10, -4 }, { -20262, 10, -4 }, { 6544, 10, -4 }, { -5424, 10, -4 }, { -6123, 10, -4 }, { 10614, 10, -4 }, { -645, 10, -3 }, { 11493, 10, -4 }, { -10495, 10, -4 }, { 6862, 10, -4 }, { 1316, 10, -4 }, { 16558, 10, -4 }, { -2807, 10, -4 }, { -10561, 10, -4 }, { 1819, 10, -3 }, { 18757, 10, -4 }, { -9377, 10, -4 }, { 13301, 10, -4 }, { 2422, 10, -3 }, { 22021, 10, -4 }, { 22588, 10, -4 }, { -23667, 10, -4 }, { -36022, 10, -4 }, { -33314, 10, -4 }, { -43063, 10, -4 }, { 14815, 10, -4 }, { -11137, 10, -4 }, { -5059, 10, -4 }, { -6246, 10, -4 }, { -12195, 10, -4 }, { 125, 10, -4 }, { -15504, 10, -4 }, { 14885, 10, -4 }, { 20023, 10, -4 }, { -148, 10, -2 }, { -18348, 10, -4 }, { 15534, 10, -4 }, { -431, 10, -4 }, { 11376, 10, -4 }, { -6789, 10, -4 }, { -10388, 10, -4 }, { 5903, 10, -4 }, { -20212, 10, -4 }, { 16498, 10, -4 }, { 17682, 10, -4 }, { 23234, 10, -4 }, { 2425, 10, -3 }, { -29556, 10, -4 }, { -45831, 10, -4 }, { -14714, 10, -4 }, { -53319, 10, -4 }, { -4115, 10, -3 }, { -42427, 10, -4 } }, z { { -2173, 10, -4 }, { 17838, 10, -4 }, { -4752, 10, -4 }, { 617, 10, -4 }, { 569, 10, -4 }, { -69, 10, -3 }, { -1546, 10, -4 }, { -1047, 10, -4 }, { -1244, 10, -4 }, { -689, 10, -4 }, { 1571, 10, -4 }, { -7333, 10, -4 }, { 7035, 10, -4 }, { 5865, 10, -4 }, { -9887, 10, -4 }, { 7283, 10, -4 }, { -4843, 10, -4 }, { 1178, 10, -3 }, { -11, 10, -3 }, { -4149, 10, -4 }, { 4857, 10, -4 }, { -199, 10, -4 }, { -15909, 10, -4 }, { 8213, 10, -4 }, { -939, 10, -4 }, { -1381, 10, -4 }, { -2945, 10, -4 }, { -15307, 10, -4 }, { 8815, 10, -4 }, { -735, 10, -4 }, { 213, 10, -4 }, { 2, 10, -2 }, { 1025, 10, -4 }, { 96, 10, -4 }, { -10196, 10, -4 }, { -1489, 10, -3 }, { 9135, 10, -4 }, { 13744, 10, -4 }, { -18627, 10, -4 }, { -13217, 10, -4 }, { 16141, 10, -4 }, { 433, 10, -4 }, { -13249, 10, -4 }, { 2772, 10, -4 }, { 15821, 10, -4 }, { 1993, 10, -3 }, { -14133, 10, -4 }, { -3592, 10, -4 }, { 12771, 10, -4 }, { 8559, 10, -4 }, { 43, 10, -3 }, { -2561, 10, -3 }, { 17731, 10, -4 }, { -24577, 10, -4 }, { 18535, 10, -4 }, { -978, 10, -4 }, { 852, 10, -4 }, { -975, 10, -4 }, { 1723, 10, -4 }, { 986, 10, -3 }, { -7855, 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 "0053D6B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1026456, 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 { 61037, 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 { "10050765 1 18194402182591508289", "11135926 11 18411973681535891231", "11578080 2 16879608394231053575", "11719270 70 18408040727809962838", "12838862 33 18339062870136844476", "13402501 40 18411699890160324150", "13533116 47 18413109446982228971", "13617811 41 18260839193806026620", "13947947 19 18262522606173792422", "14028597 1 17774731878323382936", "14117953 113 18335422378304432756", "15264996 151 17969496010273388778", "15264996 19 16661786547193638482", "15781502 237 18197500628060492161", "15890870 6 18408325497723305110", "16067689 302 18341333297366410038", "16112460 7 18412550890823121491", "16664035 1 18411699911224743584", "19315958 150 18272087258409800304", "20028762 73 18342737447071804894", "20721686 56 18335425629642421163", "21033648 29 18128241467661704442", "21304304 249 18407478860747469598", "21781051 124 18042138698272292259", "22311459 1 18409730681324360748", "22956985 138 17827630354437953586", "23569917 315 18337957904217737287", "24893992 56 18335987557958180035", "335352 9 18410295847744404396", "4093350 32 17346604032474006470", "513532 50 17917441908082599126", "5265222 85 18264778825984215332", "5385378 56 18411699868295558970", "563151 248 17917704734411504870", "59755656 215 18409448077182227286", "6138700 20 18410011052626059253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63726, 10, -2 }, { 2169, 10, -2 }, { 398, 10, -2 }, { 105, 10, -2 }, { 2304, 10, -2 }, { 355, 10, -2 }, { -2, 10, -2 }, { 65, 10, -2 }, { 399, 10, -2 }, { -494, 10, -2 }, { -21, 10, -2 }, { -5, 10, -1 }, { -53, 10, -2 }, { -46, 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 { 1352363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 38, 53, 54, 48, 58, 56, 43, 75, 34, 11, 45, 73, 70, 50, 47, 59, 28, 32, 64, 55, 63, 13, 76, 35, 16, 44, 25, 69, 31, 30, 49, 74, 51, 2, 7, 72, 71, 46, 10, 5, 60, 37, 36, 9, 21, 23, 52, 14, 67, 57, 29, 66, 18, 22, 33, 24, 62, 61, 65, 77, 20, 19, 41, 39, 3, 17, 15, 6, 42, 26, 40, 27, 8, 68, 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 -0.2", "10 0.3", "11 -0.1", "12 -0.2", "13 -0.2", "14 0.63", "15 0.37", "16 0.37", "17 0.27", "18 0.27", "19 0.41", "2 -0.57", "20 0.12", "21 0.27", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.41", "26 0.72", "27 0.1", "28 -0.15", "29 -0.15", "3 -0.55", "30 0.37", "31 -0.15", "32 -0.33", "33 0.18", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "4 -0.84", "47 0.37", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.27", "6 -0.62", "7 -0.62", "8 -0.58", "9 -0.71" } }, { 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 { 98, 10, -1 } }, { 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 donor", "1 5 cation", "1 8 donor", "3 4 6 19 cation", "3 6 7 26 cation", "3 8 9 30 cation", "5 9 10 30 31 32 rings", "6 20 23 24 27 28 29 rings", "6 4 5 15 16 17 18 rings", "6 6 7 19 22 25 26 rings" } } }, count { heavy-atom 33, 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 22 } } }