PC-Compound ::= { id { id cid 25457 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 4, 17, 52, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 19, 18, 43, 44, 20, 45, 46, 47, 21, 48, 22, 49, 22, 50, 51 }, order { single, double, 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, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 44849, 10, -4 }, { 46558, 10, -4 }, { 54704, 10, -4 }, { 3073, 10, -3 }, { -22531, 10, -4 }, { -34858, 10, -4 }, { -9019, 10, -4 }, { -48092, 10, -4 }, { 3243, 10, -4 }, { -60366, 10, -4 }, { 16392, 10, -4 }, { -73601, 10, -4 }, { 28541, 10, -4 }, { -8593, 10, -3 }, { 41473, 10, -4 }, { -99126, 10, -4 }, { 49381, 10, -4 }, { -111063, 10, -4 }, { 45198, 10, -4 }, { 61282, 10, -4 }, { 57098, 10, -4 }, { 65139, 10, -4 }, { -2236, 10, -3 }, { -23604, 10, -4 }, { -34183, 10, -4 }, { -34759, 10, -4 }, { -9387, 10, -4 }, { -7713, 10, -4 }, { -48532, 10, -4 }, { -48419, 10, -4 }, { 3928, 10, -4 }, { 1813, 10, -4 }, { -60087, 10, -4 }, { -59898, 10, -4 }, { 1563, 10, -3 }, { 17332, 10, -4 }, { -74021, 10, -4 }, { -73884, 10, -4 }, { 29224, 10, -4 }, { 26806, 10, -4 }, { -85544, 10, -4 }, { -85574, 10, -4 }, { -99681, 10, -4 }, { -99585, 10, -4 }, { -120399, 10, -4 }, { -110953, 10, -4 }, { -11105, 10, -3 }, { 39013, 10, -4 }, { 67785, 10, -4 }, { 601, 10, -2 }, { 74405, 10, -4 }, { 55684, 10, -4 } }, y { { 18392, 10, -4 }, { 23079, 10, -4 }, { 25735, 10, -4 }, { 18992, 10, -4 }, { 224, 10, -4 }, { -503, 10, -4 }, { -2019, 10, -4 }, { 859, 10, -4 }, { -196, 10, -3 }, { -668, 10, -4 }, { -4852, 10, -4 }, { 897, 10, -4 }, { -46, 10, -2 }, { -1219, 10, -4 }, { -8257, 10, -4 }, { 623, 10, -4 }, { 1489, 10, -4 }, { -1467, 10, -4 }, { -21621, 10, -4 }, { -2206, 10, -4 }, { -25314, 10, -4 }, { -15607, 10, -4 }, { 10004, 10, -4 }, { -7261, 10, -4 }, { 7356, 10, -4 }, { -10091, 10, -4 }, { -11641, 10, -4 }, { 5672, 10, -4 }, { -6721, 10, -4 }, { 10644, 10, -4 }, { 7825, 10, -4 }, { -94, 10, -2 }, { -10532, 10, -4 }, { 6787, 10, -4 }, { -14954, 10, -4 }, { 1651, 10, -4 }, { 10912, 10, -4 }, { -6275, 10, -4 }, { 4931, 10, -4 }, { -11863, 10, -4 }, { 5815, 10, -4 }, { -11308, 10, -4 }, { -648, 10, -3 }, { 10701, 10, -4 }, { -112, 10, -4 }, { 5708, 10, -4 }, { -1157, 10, -3 }, { -29283, 10, -4 }, { 5095, 10, -4 }, { -35749, 10, -4 }, { -18487, 10, -4 }, { 22346, 10, -4 } }, z { { -1875, 10, -4 }, { 13682, 10, -4 }, { -9653, 10, -4 }, { -5273, 10, -4 }, { 6383, 10, -4 }, { -2692, 10, -4 }, { -522, 10, -4 }, { 4873, 10, -4 }, { 8663, 10, -4 }, { -4188, 10, -4 }, { 1345, 10, -4 }, { 3371, 10, -4 }, { 10708, 10, -4 }, { -5462, 10, -4 }, { 3837, 10, -4 }, { 2041, 10, -4 }, { -2065, 10, -4 }, { -7152, 10, -4 }, { 3608, 10, -4 }, { -8335, 10, -4 }, { -2663, 10, -4 }, { -8635, 10, -4 }, { 11353, 10, -4 }, { 14337, 10, -4 }, { -10312, 10, -4 }, { -8022, 10, -4 }, { -5786, 10, -4 }, { -8237, 10, -4 }, { 1279, 10, -3 }, { 982, 10, -3 }, { 13569, 10, -4 }, { 16596, 10, -4 }, { -8978, 10, -4 }, { -1222, 10, -3 }, { -2926, 10, -4 }, { -735, 10, -3 }, { 7827, 10, -4 }, { 11668, 10, -4 }, { 1603, 10, -3 }, { 18782, 10, -4 }, { -13873, 10, -4 }, { -9757, 10, -4 }, { 1037, 10, -3 }, { 6325, 10, -4 }, { -1603, 10, -4 }, { -15419, 10, -4 }, { -11364, 10, -4 }, { 8197, 10, -4 }, { -13059, 10, -4 }, { -2902, 10, -4 }, { -13512, 10, -4 }, { 17344, 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 "0000637100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241718, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "10299344 5 18202563973974819799", "11135609 127 18271802493039884360", "11607047 191 17914876868738053584", "11638347 137 12319739154970233175", "12089408 11 18060137649123937313", "13533116 47 18342458145148150448", "14251764 18 18131634487720623577", "14251764 46 18202282489675113895", "14933364 13 18260268542907099317", "150020 25 17894916231124560635", "15152005 1 17411349711180350382", "15510794 2 18259990388721311347", "16120349 18 18409728474317312445", "1754911 235 18186234027695744479", "20157964 124 18407760348250327234", "20554085 129 15430033271014754729", "21095086 128 18202280300207027303", "21315759 40 17703792505402571379", "21315763 28 18341332211124130073", "21360442 33 18116146675989456634", "21360442 67 18187085048726063387", "21362267 313 11963652398031976605", "221357 26 18261394417128800628", "23523788 1 17687431622644317738", "246663 6 17846498119861866067", "5283156 175 18060138726469716571", "59520757 100 15913036677407677981", "59521099 67 18131349713914469016", "59682541 52 18408608041603384634", "67123 10 18334294280671916407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43899, 10, -2 }, { 3248, 10, -2 }, { 2, 10, 0 }, { 98, 10, -2 }, { 10137, 10, -2 }, { 6, 10, -1 }, { -7, 10, -2 }, { -312, 10, -2 }, { 751, 10, -2 }, { -692, 10, -2 }, { 15, 10, -2 }, { -59, 10, -2 }, { 14, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 846534, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2662, 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, 3, 6, 75, 122, 22, 126, 179, 174, 141, 127, 96, 182, 60, 117, 94, 104, 39, 131, 36, 53, 149, 173, 29, 24, 167, 158, 10, 108, 91, 183, 48, 51, 45, 18, 95, 120, 175, 110, 42, 13, 165, 147, 178, 111, 113, 92, 20, 136, 54, 5, 114, 58, 132, 140, 137, 7, 77, 87, 169, 171, 168, 57, 176, 28, 27, 8, 41, 123, 16, 11, 153, 73, 35, 59, 33, 81, 49, 154, 26, 119, 103, 148, 76, 101, 142, 47, 55, 100, 21, 172, 9, 37, 181, 89, 98, 82, 93, 50, 145, 151, 15, 72, 144, 160, 121, 84, 102, 177, 2, 124, 19, 130, 133, 40, 44, 38, 31, 12, 80, 71, 30, 17, 69, 83, 34, 163, 88, 105, 129, 70, 115, 65, 184, 23, 109, 118, 135, 25, 64, 112, 67, 85, 156, 159, 150, 134, 86, 106, 90, 63, 46, 162, 157, 14, 56, 99, 52, 170, 125, 4, 61, 139, 68, 166, 32, 79, 161, 146, 155, 164, 62, 66, 180, 107, 143, 97, 116, 74, 138, 152, 43, 78, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 1.49", "13 0.14", "15 -0.14", "17 -0.01", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.65", "4 -0.65", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 15 17 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } }