PC-Compounds ::= { { id { id cid 57392587 }, 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 { cl, s, o, o, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 17, 23, 22, 51, 22, 9, 11, 13, 21, 23, 8, 9, 12, 31, 10, 32, 33, 34, 35, 11, 36, 37, 38, 39, 14, 40, 15, 16, 17, 41, 18, 42, 19, 43, 21, 20, 22, 20, 44, 45, 24, 25, 46, 47, 48, 26, 27, 28, 49, 29, 50, 30, 52, 30, 53 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 31, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 40, right 14, rtop 41, rbottom 17, parity opposite, 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 }, conformers { { x { { -101125, 10, -4 }, { -3635, 10, -3 }, { 82686, 10, -4 }, { 83043, 10, -4 }, { 33526, 10, -4 }, { -33199, 10, -4 }, { 14349, 10, -4 }, { 18044, 10, -4 }, { 26619, 10, -4 }, { 25166, 10, -4 }, { 37305, 10, -4 }, { 2978, 10, -4 }, { 41204, 10, -4 }, { -8891, 10, -4 }, { 5485, 10, -3 }, { 35211, 10, -4 }, { -20328, 10, -4 }, { 62503, 10, -4 }, { 42865, 10, -4 }, { 56511, 10, -4 }, { -20641, 10, -4 }, { 76731, 10, -4 }, { -42241, 10, -4 }, { -8929, 10, -4 }, { -56521, 10, -4 }, { -65068, 10, -4 }, { -61768, 10, -4 }, { -78861, 10, -4 }, { -75561, 10, -4 }, { -84108, 10, -4 }, { 11143, 10, -4 }, { 24665, 10, -4 }, { 9119, 10, -4 }, { 23475, 10, -4 }, { 33678, 10, -4 }, { 28369, 10, -4 }, { 18217, 10, -4 }, { 4509, 10, -3 }, { 4128, 10, -3 }, { 4723, 10, -4 }, { -10539, 10, -4 }, { 59692, 10, -4 }, { 24568, 10, -4 }, { 38187, 10, -4 }, { 6209, 10, -3 }, { -4688, 10, -4 }, { -11835, 10, -4 }, { -1178, 10, -4 }, { -6163, 10, -3 }, { -55311, 10, -4 }, { 92274, 10, -4 }, { -85407, 10, -4 }, { -79511, 10, -4 } }, y { { -10025, 10, -4 }, { 12567, 10, -4 }, { -23933, 10, -4 }, { -2199, 10, -4 }, { 10827, 10, -4 }, { -10409, 10, -4 }, { 24674, 10, -4 }, { 34958, 10, -4 }, { 16392, 10, -4 }, { 28474, 10, -4 }, { 20366, 10, -4 }, { 15915, 10, -4 }, { -719, 10, -4 }, { 15502, 10, -4 }, { -571, 10, -4 }, { -12373, 10, -4 }, { 7147, 10, -4 }, { -12078, 10, -4 }, { -2388, 10, -3 }, { -23732, 10, -4 }, { -5206, 10, -4 }, { -11926, 10, -4 }, { -1896, 10, -4 }, { -13245, 10, -4 }, { -3867, 10, -4 }, { 3393, 10, -4 }, { -13033, 10, -4 }, { 1489, 10, -4 }, { -14937, 10, -4 }, { -7676, 10, -4 }, { 30292, 10, -4 }, { 42522, 10, -4 }, { 40276, 10, -4 }, { 8564, 10, -4 }, { 22795, 10, -4 }, { 36235, 10, -4 }, { 21985, 10, -4 }, { 27131, 10, -4 }, { 15171, 10, -4 }, { 9778, 10, -4 }, { 22052, 10, -4 }, { 8482, 10, -4 }, { -12736, 10, -4 }, { -32961, 10, -4 }, { -32913, 10, -4 }, { -9451, 10, -4 }, { -23666, 10, -4 }, { -13315, 10, -4 }, { 1047, 10, -3 }, { -18787, 10, -4 }, { -23726, 10, -4 }, { 717, 10, -3 }, { -22107, 10, -4 } }, z { { 2976, 10, -4 }, { -7636, 10, -4 }, { 341, 10, -4 }, { 6992, 10, -4 }, { 629, 10, -4 }, { 3786, 10, -4 }, { -7001, 10, -4 }, { 375, 10, -3 }, { -11121, 10, -4 }, { 15589, 10, -4 }, { 11102, 10, -4 }, { -258, 10, -3 }, { -1279, 10, -4 }, { -8826, 10, -4 }, { 1607, 10, -4 }, { -6057, 10, -4 }, { -4794, 10, -4 }, { -288, 10, -4 }, { -7952, 10, -4 }, { -5067, 10, -4 }, { 1329, 10, -4 }, { 2729, 10, -4 }, { -522, 10, -4 }, { 5425, 10, -4 }, { 327, 10, -4 }, { -7968, 10, -4 }, { 9439, 10, -4 }, { -715, 10, -3 }, { 10258, 10, -4 }, { 1963, 10, -4 }, { -15885, 10, -4 }, { -66, 10, -3 }, { 7269, 10, -4 }, { -18136, 10, -4 }, { -16577, 10, -4 }, { 22637, 10, -4 }, { 2105, 10, -3 }, { 7359, 10, -4 }, { 1991, 10, -3 }, { 6194, 10, -4 }, { -17357, 10, -4 }, { 5176, 10, -4 }, { -8227, 10, -4 }, { -11641, 10, -4 }, { -6679, 10, -4 }, { 1477, 10, -3 }, { 7143, 10, -4 }, { -2297, 10, -4 }, { -15449, 10, -4 }, { 16029, 10, -4 }, { 2407, 10, -4 }, { -13712, 10, -4 }, { 1741, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BBDCB00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883474, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10625338 86 14548735071324878450", "10666366 153 17894905231834368733", "11297750 10 18336816529580774060", "11409948 8 18341883114321930384", "11456790 92 17775294880770895161", "117089 54 18054797178713361062", "11828532 37 18041572437004931635", "12202916 173 18408323268224426066", "12592606 108 18408885153046361687", "13008946 282 17131260384848735305", "13402501 40 18409165490009667822", "13533116 47 18272652380688284297", "13673619 4 18333450932586897948", "13685833 64 18409729552122111940", "13811026 1 18335420166401361038", "14216079 64 18408041805693955199", "14294032 229 16371837436952165965", "14347424 109 18202002174371559921", "14725015 67 18408319969176897778", "14856354 85 14923946774149459819", "15183329 4 17603584119485381673", "15351339 4 17823413808522297114", "15419008 47 18113894949263444965", "15510794 2 18259984907820379715", "15510800 12 18261119560343369474", "15840311 113 13686294708798732658", "1754911 235 7925912565610276235", "18608769 82 18186800292261566279", "19301679 30 17916594116093136094", "19315958 150 18339077223891466544", "20105231 36 17167870786081833219", "20501277 279 18201712999789651288", "20737093 207 17242158052647832826", "21049683 271 18409732872765705276", "21057603 130 17703501156459753030", "21130935 74 18268152149148438035", "21267235 1 18334295361684993612", "21682296 61 18409454678810653215", "21781051 124 17168157775427351523", "21792934 111 18343016697498451769", "23559900 14 18188491401190634901", "23569917 315 18188779470060853739", "24893992 56 17894912949274194339", "249057 3 18342458161927619247", "3004659 81 17603866719200335092", "3383291 50 18335139795427204323", "4112364 45 14836112295726573442", "439807 62 18113339708654603566", "4461854 278 17775284967686501318", "46194498 28 17821728368776486172", "6138700 20 18187083940792279019", "6438161 24 18333732424706073663", "9831232 110 18260268547160219831", "9962374 69 18342167921138415759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6014, 10, -1 }, { 2838, 10, -2 }, { 301, 10, -2 }, { 104, 10, -2 }, { 2856, 10, -2 }, { 151, 10, -2 }, { -1, 10, -1 }, { -2039, 10, -2 }, { -33, 10, -1 }, { -526, 10, -2 }, { -28, 10, -2 }, { 8, 10, -2 }, { 34, 10, -2 }, { 21, 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 { 1279496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 10, 40, 48, 110, 145, 182, 102, 166, 36, 70, 5, 142, 71, 216, 89, 1, 13, 181, 81, 169, 117, 114, 46, 119, 135, 25, 144, 186, 170, 11, 130, 35, 118, 171, 123, 210, 212, 56, 162, 31, 139, 42, 39, 24, 154, 176, 86, 128, 197, 205, 160, 23, 104, 153, 78, 137, 84, 67, 107, 148, 150, 87, 62, 165, 195, 12, 200, 72, 124, 108, 143, 47, 168, 215, 57, 155, 174, 91, 103, 98, 26, 29, 15, 201, 96, 151, 41, 95, 147, 8, 208, 121, 184, 58, 111, 37, 76, 133, 113, 93, 172, 99, 3, 132, 105, 127, 189, 65, 27, 116, 192, 14, 194, 34, 59, 163, 68, 101, 9, 125, 199, 198, 178, 190, 188, 44, 53, 16, 52, 149, 43, 207, 141, 179, 146, 82, 2, 66, 196, 21, 64, 60, 106, 209, 158, 203, 134, 126, 94, 49, 161, 85, 211, 28, 18, 90, 100, 122, 213, 129, 20, 206, 79, 185, 61, 156, 33, 55, 180, 120, 136, 191, 202, 183, 30, 17, 175, 187, 193, 69, 140, 80, 167, 63, 83, 7, 77, 138, 54, 32, 214, 97, 73, 204, 74, 159, 50, 22, 173, 164, 177, 75, 157, 6, 152, 92, 115, 112, 51, 131, 19, 109, 38, 88, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "11 0.37", "12 -0.29", "13 0.1", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.01", "18 0.09", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.05", "22 0.63", "23 0.33", "24 0.18", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.18", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.57", "7 0.14", "9 0.37" } }, { 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 { 62, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "3 3 4 22 anion", "5 2 6 17 21 23 rings", "6 13 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }