PC-Compounds ::= { { id { id cid 40724756 }, 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 { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 6, 7, 11, 13, 16, 19, 20, 21, 49, 20, 23, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 12, 14, 13, 15, 38, 39, 17, 40, 18, 41, 20, 42, 43, 18, 44, 45, 46, 47, 48, 22, 24, 23, 25, 26, 50, 27, 51, 27, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 53 }, conformers { { x { { -48776, 10, -4 }, { 27927, 10, -4 }, { 6513, 10, -4 }, { -14465, 10, -4 }, { -26293, 10, -4 }, { 39463, 10, -4 }, { 19004, 10, -4 }, { 34964, 10, -4 }, { 14451, 10, -4 }, { 26315, 10, -4 }, { 28857, 10, -4 }, { 25325, 10, -4 }, { 20426, 10, -4 }, { 33377, 10, -4 }, { 26314, 10, -4 }, { -268, 10, -3 }, { 34366, 10, -4 }, { 30834, 10, -4 }, { 3683, 10, -4 }, { -15433, 10, -4 }, { -25932, 10, -4 }, { -38086, 10, -4 }, { -38161, 10, -4 }, { -25594, 10, -4 }, { -49792, 10, -4 }, { -37273, 10, -4 }, { -49333, 10, -4 }, { 44834, 10, -4 }, { 46495, 10, -4 }, { 2421, 10, -3 }, { 10127, 10, -4 }, { 29264, 10, -4 }, { 43738, 10, -4 }, { 8521, 10, -4 }, { 791, 10, -3 }, { 32289, 10, -4 }, { 22748, 10, -4 }, { 27094, 10, -4 }, { 2159, 10, -3 }, { 36242, 10, -4 }, { 2363, 10, -3 }, { -4524, 10, -4 }, { 574, 10, -4 }, { 37901, 10, -4 }, { 31612, 10, -4 }, { -6513, 10, -4 }, { 496, 10, -3 }, { 10337, 10, -4 }, { -5692, 10, -4 }, { -16269, 10, -4 }, { -59279, 10, -4 }, { -36969, 10, -4 }, { -58391, 10, -4 } }, y { { -12321, 10, -4 }, { 9815, 10, -4 }, { -9684, 10, -4 }, { -3898, 10, -4 }, { -16158, 10, -4 }, { 14844, 10, -4 }, { 19949, 10, -4 }, { 24791, 10, -4 }, { 29849, 10, -4 }, { 35858, 10, -4 }, { -2501, 10, -4 }, { -14344, 10, -4 }, { -14271, 10, -4 }, { -2835, 10, -4 }, { -26524, 10, -4 }, { -20071, 10, -4 }, { -15015, 10, -4 }, { -26859, 10, -4 }, { -5237, 10, -4 }, { -13076, 10, -4 }, { 2935, 10, -4 }, { 213, 10, -4 }, { -9896, 10, -4 }, { 12372, 10, -4 }, { 6832, 10, -4 }, { 18999, 10, -4 }, { 16234, 10, -4 }, { 6613, 10, -4 }, { 19667, 10, -4 }, { 25301, 10, -4 }, { 15239, 10, -4 }, { 19493, 10, -4 }, { 29146, 10, -4 }, { 37819, 10, -4 }, { 24715, 10, -4 }, { 41985, 10, -4 }, { 4246, 10, -3 }, { -7795, 10, -4 }, { -24203, 10, -4 }, { 6281, 10, -4 }, { -35847, 10, -4 }, { -2753, 10, -3 }, { -25485, 10, -4 }, { -15279, 10, -4 }, { -36344, 10, -4 }, { -1338, 10, -4 }, { -13313, 10, -4 }, { 3008, 10, -4 }, { -1967, 10, -4 }, { 14633, 10, -4 }, { 4823, 10, -4 }, { 26331, 10, -4 }, { 21421, 10, -4 } }, z { { -15635, 10, -4 }, { 83, 10, -4 }, { -14992, 10, -4 }, { 3305, 10, -4 }, { -13366, 10, -4 }, { -7466, 10, -4 }, { 5892, 10, -4 }, { -18156, 10, -4 }, { -4806, 10, -4 }, { -12249, 10, -4 }, { 668, 10, -3 }, { 216, 10, -4 }, { -14021, 10, -4 }, { 19872, 10, -4 }, { 6941, 10, -4 }, { -109, 10, -2 }, { 26599, 10, -4 }, { 20134, 10, -4 }, { -28694, 10, -4 }, { -6889, 10, -4 }, { 7401, 10, -4 }, { 976, 10, -4 }, { -9976, 10, -4 }, { 17699, 10, -4 }, { 4773, 10, -4 }, { 21513, 10, -4 }, { 15066, 10, -4 }, { -12328, 10, -4 }, { -562, 10, -4 }, { 13931, 10, -4 }, { 10276, 10, -4 }, { -25888, 10, -4 }, { -23066, 10, -4 }, { -185, 10, -4 }, { -11969, 10, -4 }, { -5391, 10, -4 }, { -20232, 10, -4 }, { -19851, 10, -4 }, { -18589, 10, -4 }, { 25053, 10, -4 }, { 2043, 10, -4 }, { -18724, 10, -4 }, { -1954, 10, -4 }, { 36865, 10, -4 }, { 25369, 10, -4 }, { -29596, 10, -4 }, { -35994, 10, -4 }, { -3149, 10, -3 }, { 7981, 10, -4 }, { 22806, 10, -4 }, { -119, 10, -4 }, { 29522, 10, -4 }, { 18073, 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 "026D691400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910854, 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 { 45732, 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 { "10369192 42 16373287902693966636", "10382601 240 18187653535065655204", "10670039 82 17917438660713062429", "10906281 52 18046358681037674516", "11640471 11 18267024040689259086", "12156800 1 11660869722491733756", "12633257 1 18187636999146160034", "12788726 201 18054501684694396471", "13224815 77 17346597478396064739", "13583140 156 18113624525305742251", "13965767 371 17842265970029680618", "14787075 74 17255117273199104918", "15297060 5 17202785738027605833", "16752209 62 17703513314979073637", "17349148 13 18131339817939754319", "17980427 23 17917129637863288857", "19315092 285 17752456992885033891", "20715895 44 17984979285776903905", "20739085 24 18338506448966301298", "20764821 26 18122634855513352613", "21421861 104 18261118417913768992", "22149856 69 17274838926758774251", "22749437 52 17775283812107403185", "23557571 272 16415193524854162279", "23559900 14 17273707446713650063", "341906 21 17775279452599708963", "35225 105 16670521225945255724", "38570 142 18191046653855757148", "4409770 3 16108685571498000950", "474 4 18412553097903119395", "474144 1 18411980295004921873", "513202 73 17686608049352547938", "513532 50 14979392846691586776", "5895379 119 17917722261819780192", "6786 2 17100344382097871492", "6823239 73 16702308970355958512", "7064713 232 17702942513978526881", "7288768 16 17470722673322450572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52985, 10, -2 }, { 98, 10, -1 }, { 35, 10, -1 }, { 256, 10, -2 }, { 1038, 10, -2 }, { 195, 10, -2 }, { -16, 10, -2 }, { 167, 10, -2 }, { -297, 10, -2 }, { -409, 10, -2 }, { 27, 10, -2 }, { -38, 10, -2 }, { -55, 10, -2 }, { -418, 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 { 1141263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 208, 82, 205, 157, 108, 47, 135, 214, 77, 164, 122, 104, 180, 67, 145, 100, 183, 167, 72, 156, 166, 211, 155, 162, 193, 105, 207, 189, 161, 42, 57, 187, 137, 233, 151, 228, 17, 141, 129, 134, 109, 6, 173, 185, 213, 225, 227, 220, 49, 210, 18, 93, 147, 218, 96, 234, 45, 179, 153, 115, 144, 136, 192, 65, 219, 177, 68, 15, 230, 178, 196, 182, 2, 52, 201, 38, 97, 55, 149, 221, 3, 190, 143, 60, 27, 85, 33, 19, 36, 117, 101, 174, 224, 184, 30, 61, 199, 163, 125, 206, 111, 21, 116, 119, 31, 99, 222, 16, 158, 79, 53, 138, 40, 232, 48, 217, 127, 62, 69, 74, 150, 54, 28, 58, 102, 181, 23, 118, 168, 92, 86, 212, 20, 39, 215, 160, 191, 107, 146, 43, 35, 9, 10, 41, 26, 110, 202, 13, 75, 84, 216, 81, 24, 29, 88, 231, 8, 64, 56, 83, 226, 148, 112, 70, 113, 188, 37, 78, 90, 170, 71, 95, 128, 25, 165, 175, 121, 50, 59, 12, 171, 106, 176, 89, 4, 22, 7, 195, 154, 63, 152, 197, 87, 198, 73, 46, 5, 142, 66, 223, 44, 98, 80, 133, 132, 204, 94, 76, 120, 203, 172, 11, 126, 140, 169, 159, 139, 114, 14, 124, 34, 186, 200, 103, 91, 123, 209, 194, 229, 32, 51, 131 } } } } }, 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 -0.57", "11 0.1", "12 -0.14", "13 0.41", "14 -0.15", "15 -0.15", "16 0.33", "17 -0.15", "18 -0.15", "19 0.27", "2 -0.84", "20 0.44", "21 0.1", "22 0.09", "23 0.69", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.55", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "49 0.4", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.37", "7 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 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 donor", "6 11 12 14 15 17 18 rings", "6 2 6 7 8 9 10 rings", "6 21 22 24 25 26 27 rings", "6 4 5 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 3 } } }