PC-Compounds ::= { { id { id cid 5021903 }, 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 }, element { cl, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 10, 13, 12, 20, 24, 21, 8, 12, 29, 19, 32, 19, 21, 35, 11, 12, 25, 26, 27, 28, 14, 15, 16, 30, 17, 31, 18, 33, 18, 34, 21, 22, 23, 36, 24, 37, 38 }, order { single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 25, 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 }, conformers { { x { { -77498, 10, -4 }, { 23723, 10, -4 }, { -32318, 10, -4 }, { -7647, 10, -4 }, { 62295, 10, -4 }, { 31008, 10, -4 }, { 3, 10, -2 }, { 13101, 10, -4 }, { 36524, 10, -4 }, { -22894, 10, -4 }, { -22466, 10, -4 }, { -944, 10, -3 }, { -42871, 10, -4 }, { -40459, 10, -4 }, { -55855, 10, -4 }, { -51194, 10, -4 }, { -66588, 10, -4 }, { -64258, 10, -4 }, { 24109, 10, -4 }, { 53955, 10, -4 }, { 39607, 10, -4 }, { 60175, 10, -4 }, { 73964, 10, -4 }, { 74729, 10, -4 }, { -25619, 10, -4 }, { -32486, 10, -4 }, { -19006, 10, -4 }, { -15822, 10, -4 }, { -1457, 10, -4 }, { -30344, 10, -4 }, { -57706, 10, -4 }, { 13925, 10, -4 }, { -49229, 10, -4 }, { -76714, 10, -4 }, { 44479, 10, -4 }, { 55699, 10, -4 }, { 82302, 10, -4 }, { 82926, 10, -4 } }, y { { -21503, 10, -4 }, { 29553, 10, -4 }, { 7806, 10, -4 }, { -1466, 10, -4 }, { 1254, 10, -4 }, { -13278, 10, -4 }, { 11239, 10, -4 }, { 6358, 10, -4 }, { 7572, 10, -4 }, { 13338, 10, -4 }, { 28436, 10, -4 }, { 6732, 10, -4 }, { 949, 10, -4 }, { -1023, 10, -3 }, { 5275, 10, -4 }, { -1719, 10, -3 }, { -1685, 10, -4 }, { -12917, 10, -4 }, { 13857, 10, -4 }, { -842, 10, -3 }, { -5314, 10, -4 }, { -19607, 10, -4 }, { -16786, 10, -4 }, { -3975, 10, -4 }, { 11235, 10, -4 }, { 3271, 10, -3 }, { 31096, 10, -4 }, { 33241, 10, -4 }, { 17726, 10, -4 }, { -13727, 10, -4 }, { 14025, 10, -4 }, { -3153, 10, -4 }, { -25938, 10, -4 }, { 1763, 10, -4 }, { 13307, 10, -4 }, { -2874, 10, -3 }, { -23275, 10, -4 }, { 2509, 10, -4 } }, z { { -12316, 10, -4 }, { -12564, 10, -4 }, { 11074, 10, -4 }, { 1361, 10, -3 }, { -3252, 10, -4 }, { 3704, 10, -4 }, { -4096, 10, -4 }, { -2904, 10, -4 }, { -4935, 10, -4 }, { 202, 10, -3 }, { 3725, 10, -4 }, { 4634, 10, -4 }, { 5623, 10, -4 }, { -2269, 10, -4 }, { 8038, 10, -4 }, { -783, 10, -3 }, { 2478, 10, -4 }, { -5456, 10, -4 }, { -6523, 10, -4 }, { 713, 10, -4 }, { -65, 10, -4 }, { 4838, 10, -4 }, { 3352, 10, -4 }, { -1598, 10, -4 }, { -8419, 10, -4 }, { 2581, 10, -4 }, { 13778, 10, -4 }, { -3515, 10, -4 }, { -11697, 10, -4 }, { -4124, 10, -4 }, { 14204, 10, -4 }, { 523, 10, -4 }, { -13976, 10, -4 }, { 4411, 10, -4 }, { -7657, 10, -4 }, { 8482, 10, -4 }, { 5608, 10, -4 }, { -433, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004CA0CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550495, 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 { 52327, 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 15841547492231735048", "10299344 5 18342177764924019434", "106641 1 17989201565214476866", "10670039 82 14996273700542414943", "11211813 128 18410010997925770434", "11315181 36 18060703888405265809", "11524674 6 16200429174112086375", "12166972 35 18412266138464733984", "12236239 1 18341897397985411689", "12516196 113 18335422340488645896", "12596602 18 17989488485909123408", "12760667 363 18408887334947569073", "13177829 20 17632573860279804600", "13533116 47 18336830883260743600", "13540713 4 13972587641370939536", "13668630 136 18113336427268142451", "14068700 675 18412545405511684712", "14251764 18 18413392055144776438", "14347332 77 18408324358707886133", "14556957 393 17023479555097409581", "15183329 4 17385436618266030539", "15188451 53 18201717353440582828", "15198563 99 16298660582235303958", "15690457 1 18343016700954642406", "15716309 27 18201719539916592102", "15728490 51 18343580764121913678", "1768 124 18272933787404759790", "17857418 61 18410859853884986864", "18681886 176 18411131454789919792", "20028762 73 18342458136395283430", "21033648 29 10519398794792445222", "22224240 67 13470683741696430252", "23198884 109 11169916086725262193", "23389318 12 18261114106272545220", "23522609 53 18124067643423217768", "23559900 14 17968946421082835209", "23622692 118 18409730655475533253", "3004659 81 18260542355509127721", "3014063 24 18410573972704678702", "397830 11 17274525620771526578", "4325135 7 18412826867408035047", "543368 44 9439400220805784753", "559249 180 18342457041800335295", "5718773 13 18412543214819445967", "59682541 35 16988555831952833698", "5969126 39 17822287950963733940", "67856867 119 18340772636224336177", "96874 4 18412820300514069343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46121, 10, -2 }, { 2345, 10, -2 }, { 26, 10, -1 }, { 102, 10, -2 }, { 639, 10, -2 }, { 126, 10, -2 }, { -6, 10, -2 }, { -1799, 10, -2 }, { -227, 10, -2 }, { 11, 10, -2 }, { -65, 10, -2 }, { -83, 10, -2 }, { 12, 10, -2 }, { -289, 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 { 951962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2668, 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, 182, 105, 180, 136, 106, 100, 7, 28, 56, 128, 120, 191, 121, 14, 184, 124, 82, 117, 142, 65, 78, 173, 31, 36, 177, 161, 140, 99, 149, 42, 43, 158, 66, 183, 13, 135, 8, 171, 86, 104, 41, 90, 70, 22, 197, 137, 127, 160, 32, 165, 63, 71, 52, 154, 198, 93, 151, 172, 76, 123, 55, 186, 5, 57, 195, 72, 188, 115, 175, 33, 35, 192, 89, 163, 133, 50, 29, 85, 59, 95, 156, 126, 49, 162, 108, 157, 113, 53, 107, 145, 170, 146, 9, 189, 167, 190, 47, 174, 98, 94, 185, 187, 176, 114, 68, 21, 179, 116, 74, 12, 143, 73, 34, 87, 131, 38, 130, 40, 166, 26, 181, 138, 129, 178, 112, 81, 141, 168, 91, 169, 196, 10, 37, 79, 110, 84, 16, 148, 144, 96, 118, 139, 193, 60, 101, 3, 103, 134, 194, 77, 109, 122, 97, 164, 69, 159, 48, 153, 119, 132, 61, 45, 54, 125, 46, 44, 102, 17, 155, 27, 30, 25, 23, 24, 150, 147, 6, 67, 75, 111, 2, 92, 58, 88, 18, 152, 83, 20, 62, 4, 80, 39, 51, 15, 64, 19, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.34", "12 0.57", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.5", "2 -0.38", "20 0.05", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.01", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.28", "6 -0.57", "7 -0.43", "8 -0.43", "9 -0.49" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 5 20 22 23 24 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 10 } } }