PC-Compounds ::= { { id { id cid 10186269 }, 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 { s, f, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 31, 33, 36, 36, 36 }, aid2 { 17, 21, 30, 34, 34, 34, 32, 35, 36, 35, 14, 19, 38, 15, 19, 19, 35, 46, 22, 32, 47, 23, 32, 48, 15, 16, 18, 17, 37, 20, 20, 39, 40, 24, 25, 27, 28, 29, 30, 27, 41, 28, 42, 29, 31, 34, 43, 44, 45, 33, 33, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, 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 }, conformers { { x { { -26594, 10, -4 }, { 63696, 10, -4 }, { 86242, 10, -4 }, { 7185, 10, -3 }, { 65309, 10, -4 }, { 357, 10, -2 }, { -79538, 10, -4 }, { -86328, 10, -4 }, { -50725, 10, -4 }, { -67436, 10, -4 }, { -66882, 10, -4 }, { 22362, 10, -4 }, { 43107, 10, -4 }, { -48436, 10, -4 }, { -59001, 10, -4 }, { -38337, 10, -4 }, { -39183, 10, -4 }, { -59694, 10, -4 }, { -62181, 10, -4 }, { -49664, 10, -4 }, { -1195, 10, -3 }, { 10923, 10, -4 }, { 55859, 10, -4 }, { -1477, 10, -4 }, { -10987, 10, -4 }, { 70889, 10, -4 }, { 9958, 10, -4 }, { 449, 10, -4 }, { 58327, 10, -4 }, { 65954, 10, -4 }, { 80984, 10, -4 }, { 33964, 10, -4 }, { 78517, 10, -4 }, { 73535, 10, -4 }, { -78335, 10, -4 }, { -90878, 10, -4 }, { -30325, 10, -4 }, { -4497, 10, -3 }, { -67796, 10, -4 }, { -50222, 10, -4 }, { -2068, 10, -4 }, { -18994, 10, -4 }, { 1761, 10, -3 }, { 1073, 10, -4 }, { 50564, 10, -4 }, { -61396, 10, -4 }, { 22321, 10, -4 }, { 41415, 10, -4 }, { 90833, 10, -4 }, { 86373, 10, -4 }, { -100145, 10, -4 }, { -90459, 10, -4 }, { -90552, 10, -4 } }, y { { -37532, 10, -4 }, { -6566, 10, -4 }, { 26996, 10, -4 }, { 14628, 10, -4 }, { 3285, 10, -3 }, { -8661, 10, -4 }, { 43147, 10, -4 }, { 23162, 10, -4 }, { 9089, 10, -4 }, { 1504, 10, -4 }, { 24977, 10, -4 }, { -13671, 10, -4 }, { -399, 10, -3 }, { -4358, 10, -4 }, { -8864, 10, -4 }, { -12712, 10, -4 }, { -26237, 10, -4 }, { -22482, 10, -4 }, { 12108, 10, -4 }, { -31056, 10, -4 }, { -30394, 10, -4 }, { -19245, 10, -4 }, { 1717, 10, -4 }, { -26078, 10, -4 }, { -29134, 10, -4 }, { 14459, 10, -4 }, { -20504, 10, -4 }, { -2356, 10, -3 }, { 8824, 10, -4 }, { 245, 10, -4 }, { 12987, 10, -4 }, { -8738, 10, -4 }, { 5881, 10, -4 }, { 22054, 10, -4 }, { 29664, 10, -4 }, { 49488, 10, -4 }, { -8754, 10, -4 }, { 15609, 10, -4 }, { -26321, 10, -4 }, { -41596, 10, -4 }, { -2698, 10, -3 }, { -32485, 10, -4 }, { -17408, 10, -4 }, { -22652, 10, -4 }, { 10381, 10, -4 }, { 31877, 10, -4 }, { -13045, 10, -4 }, { -6998, 10, -4 }, { 17302, 10, -4 }, { 4732, 10, -4 }, { 45228, 10, -4 }, { 4843, 10, -3 }, { 60124, 10, -4 } }, z { { -14356, 10, -4 }, { 31801, 10, -4 }, { -16411, 10, -4 }, { -26915, 10, -4 }, { -17014, 10, -4 }, { -8481, 10, -4 }, { 2757, 10, -4 }, { 11501, 10, -4 }, { -8691, 10, -4 }, { 3846, 10, -4 }, { -158, 10, -3 }, { 10118, 10, -4 }, { 13204, 10, -4 }, { -7286, 10, -4 }, { 579, 10, -4 }, { -12071, 10, -4 }, { -8603, 10, -4 }, { 3966, 10, -4 }, { -1868, 10, -4 }, { -728, 10, -4 }, { -7035, 10, -4 }, { 4399, 10, -4 }, { 10963, 10, -4 }, { -15177, 10, -4 }, { 6823, 10, -4 }, { -3016, 10, -4 }, { -9459, 10, -4 }, { 1254, 10, -3 }, { -782, 10, -4 }, { 20476, 10, -4 }, { 6497, 10, -4 }, { 3664, 10, -4 }, { 18243, 10, -4 }, { -15574, 10, -4 }, { 4881, 10, -4 }, { 8789, 10, -4 }, { -18224, 10, -4 }, { -1385, 10, -3 }, { 10083, 10, -4 }, { 1921, 10, -4 }, { -25997, 10, -4 }, { 13371, 10, -4 }, { -16432, 10, -4 }, { 23355, 10, -4 }, { -8216, 10, -4 }, { -6648, 10, -4 }, { 20269, 10, -4 }, { 22774, 10, -4 }, { 4939, 10, -4 }, { 25653, 10, -4 }, { 4829, 10, -4 }, { 19671, 10, -4 }, { 6281, 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 "009B6E1D00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86948, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50939, 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 { "10280341 67 18130490973319658625", "10533779 1 18199173019948936785", "10625338 131 18410570704176596312", "10906281 52 18114180895681177826", "11181472 205 18334294271871173770", "11475781 23 17632291311725228842", "12013929 29 18189618409863756444", "12133447 93 18202289090902944924", "12559415 36 18116455754768113508", "12895837 130 18411136953150281751", "12975358 362 18195248802846495489", "13726171 33 18340488864505213659", "14359421 15 10447636982289033045", "14394314 77 18260832622026327573", "14664723 55 18271816657667699553", "14849402 71 17604990506362680374", "14919807 6 18130798845761209550", "15145343 55 10663519505289194380", "15419008 91 17059199518931333402", "15448158 71 18335693893985226503", "15519825 34 8502384304271075494", "15803439 3 15769482176148922543", "16067689 134 18335426789637421884", "16728433 281 17988379112789107224", "16992727 255 18413386544596266968", "19303781 99 10881695636986783867", "19304671 126 17559680538552174903", "2026 5 9439401333403430557", "208703 8 8358244935719376929", "22033318 11 18113612370506258920", "22122407 14 17970070152758504890", "23516275 100 18124591982491098809", "23522609 53 18041281088567969822", "23569914 152 17344083883621067638", "25025965 108 11675168116141379169", "2747138 104 13912590659609291894", "3711267 37 18335137648265068836", "393628 194 18411976958532952717", "397830 11 12973881555234000622", "44555599 121 17968933227802566814", "44802255 64 17632295714014519255", "48014 12 18341898519625822209", "5718773 13 7925616822857677051", "57303763 176 18408608085740572292", "57303763 39 9079126554002933812", "5776283 40 17988351595439901289", "58083652 198 17024565967549939070", "5911458 16 18260266395376004796", "6201320 82 18270976660801838793", "6289498 60 18409170978746160425", "9555976 147 17896047709540500775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6731, 10, -1 }, { 3252, 10, -2 }, { 553, 10, -2 }, { 19, 10, -1 }, { 1066, 10, -2 }, { 402, 10, -2 }, { 7, 10, -2 }, { 4571, 10, -2 }, { 29, 10, -1 }, { -1496, 10, -2 }, { -9, 10, -1 }, { 531, 10, -2 }, { 3, 10, -1 }, { -519, 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 { 1458959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3729, 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 { 5, 246, 168, 138, 83, 125, 196, 277, 63, 227, 276, 248, 281, 126, 123, 46, 166, 71, 283, 249, 278, 207, 122, 167, 28, 97, 192, 255, 275, 42, 270, 95, 58, 130, 165, 193, 219, 27, 176, 184, 225, 72, 206, 86, 251, 128, 174, 32, 232, 262, 56, 162, 256, 142, 60, 222, 78, 280, 226, 257, 271, 194, 98, 102, 231, 224, 25, 247, 245, 204, 133, 234, 19, 263, 220, 239, 43, 242, 267, 41, 131, 250, 272, 116, 152, 117, 9, 169, 188, 279, 93, 129, 29, 284, 258, 252, 114, 140, 127, 53, 164, 274, 243, 163, 120, 228, 118, 233, 160, 81, 195, 238, 260, 104, 273, 199, 244, 218, 68, 64, 198, 54, 268, 92, 66, 36, 229, 20, 235, 186, 189, 100, 265, 132, 145, 153, 13, 236, 109, 264, 201, 148, 253, 146, 84, 150, 177, 210, 37, 259, 107, 237, 7, 55, 61, 266, 144, 190, 172, 51, 241, 261, 75, 200, 158, 215, 137, 202, 106, 62, 217, 48, 119, 180, 143, 155, 34, 31, 178, 282, 230, 35, 124, 212, 59, 254, 30, 147, 185, 211, 70, 101, 110, 12, 135, 209, 67, 187, 159, 15, 183, 175, 74, 191, 179, 82, 88, 269, 154, 3, 1, 85, 205, 216, 73, 170, 44, 182, 151, 26, 16, 8, 2, 223, 203, 96, 112, 4, 45, 136, 115, 47, 141, 208, 99, 156, 79, 149, 39, 181, 213, 113, 89, 40, 38, 24, 10, 157, 139, 87, 50, 76, 65, 214, 69, 57, 52, 33, 221, 23, 105, 21, 111, 18, 91, 94, 77, 240, 134, 121, 17, 197, 80, 90, 49, 161, 11, 22, 6, 103, 14, 108, 171, 173 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.2", "10 -0.57", "11 -0.49", "12 -0.55", "13 -0.55", "14 -0.15", "15 0.23", "16 -0.15", "17 0.1", "18 -0.15", "19 0.25", "2 -0.19", "20 -0.15", "21 0.1", "22 0.12", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.19", "31 -0.15", "32 0.69", "33 -0.15", "34 1.16", "35 0.78", "36 0.28", "37 0.15", "38 0.27", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.37", "48 0.37", "49 0.15", "5 -0.34", "50 0.15", "6 -0.57", "7 -0.43", "8 -0.57", "9 0.03" } }, { 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 { 1, 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 { "10", "1 11 donor", "1 12 donor", "1 13 donor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "5 9 10 14 15 19 rings", "6 14 15 16 17 18 20 rings", "6 21 22 24 25 27 28 rings", "6 23 26 29 30 31 33 rings" } } }, count { heavy-atom 36, 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 15 } } }