PC-Compounds ::= { { id { id cid 49786210 }, 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 }, element { cl, cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 17, 18, 7, 29, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 21, 28, 19, 19, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, 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 }, conformers { { x { { 1508, 10, -3 }, { -36851, 10, -4 }, { -43616, 10, -4 }, { -22042, 10, -4 }, { 7048, 10, -4 }, { 4207, 10, -4 }, { -1512, 10, -3 }, { -1426, 10, -4 }, { -23964, 10, -4 }, { 18837, 10, -4 }, { 30273, 10, -4 }, { 1684, 10, -3 }, { -26123, 10, -4 }, { -29874, 10, -4 }, { 29607, 10, -4 }, { 42206, 10, -4 }, { -34193, 10, -4 }, { -37945, 10, -4 }, { -40104, 10, -4 }, { 40874, 10, -4 }, { 53475, 10, -4 }, { 52809, 10, -4 }, { -14273, 10, -4 }, { 4963, 10, -4 }, { 23818, 10, -4 }, { -21563, 10, -4 }, { -2829, 10, -3 }, { 42937, 10, -4 }, { -31556, 10, -4 }, { -46413, 10, -4 }, { 40531, 10, -4 }, { 62766, 10, -4 }, { 61583, 10, -4 } }, y { { 20747, 10, -4 }, { 14286, 10, -4 }, { 18332, 10, -4 }, { -30272, 10, -4 }, { -7431, 10, -4 }, { -25283, 10, -4 }, { -18436, 10, -4 }, { -17367, 10, -4 }, { -6244, 10, -4 }, { -9119, 10, -4 }, { -424, 10, -4 }, { -20197, 10, -4 }, { -2025, 10, -4 }, { 633, 10, -4 }, { 13232, 10, -4 }, { -6052, 10, -4 }, { 9069, 10, -4 }, { 11729, 10, -4 }, { 15946, 10, -4 }, { 21262, 10, -4 }, { 1978, 10, -4 }, { 15636, 10, -4 }, { -19732, 10, -4 }, { -168, 10, -4 }, { -24802, 10, -4 }, { -7409, 10, -4 }, { -2533, 10, -4 }, { -16671, 10, -4 }, { -29058, 10, -4 }, { 24608, 10, -4 }, { 31923, 10, -4 }, { -2401, 10, -4 }, { 21886, 10, -4 } }, z { { -8251, 10, -4 }, { -28118, 10, -4 }, { 21962, 10, -4 }, { 1873, 10, -4 }, { 515, 10, -3 }, { -7748, 10, -4 }, { 6471, 10, -4 }, { 1105, 10, -4 }, { 3705, 10, -4 }, { -1551, 10, -4 }, { 14, 10, -3 }, { -9448, 10, -4 }, { -9414, 10, -4 }, { 14304, 10, -4 }, { -2617, 10, -4 }, { 4665, 10, -4 }, { -11934, 10, -4 }, { 11783, 10, -4 }, { -1337, 10, -4 }, { -849, 10, -4 }, { 6433, 10, -4 }, { 3677, 10, -4 }, { 1734, 10, -3 }, { 11879, 10, -4 }, { -16298, 10, -4 }, { -17692, 10, -4 }, { 24575, 10, -4 }, { 69, 10, -2 }, { 3476, 10, -4 }, { -3146, 10, -4 }, { -295, 10, -3 }, { 9962, 10, -4 }, { 5055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AD6200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477155, 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 { 35522, 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 { "10675989 125 16527751324680434492", "10928967 22 10809338919440524320", "11045515 52 17545023258011666607", "11089746 13 17703780449798526472", "11370993 144 16588569917037523402", "11725454 13 16879887692223860479", "12077114 3 17821440257737062343", "12107183 9 18337386029564466010", "121448 382 14908181984044422406", "12403260 363 18267580406600571494", "12422481 6 18043504232571002128", "12633257 1 18260268563991786156", "12892183 10 16515401850457083306", "13103583 49 13407075847167682733", "13402501 40 17895741912184923845", "13544653 18 9655576327002813458", "13583140 156 17385438808741374313", "13675066 3 17312822650101758946", "14251764 30 13767919084379278896", "14790565 3 17682966845109666580", "14950920 106 15213017189278799764", "14957384 54 17894896430507622148", "15188451 53 14996572845125383537", "15342168 16 18270130024073727705", "1601671 61 18408609188897748908", "18219364 16 18187646864975942245", "20645477 56 18260271828167093407", "21033648 144 18337943588932815356", "21033648 29 17604143731595028156", "21095088 737 17914318315622743173", "21713013 43 13973670759282158397", "21864079 5 18125161537528260305", "22182937 141 18339368551628084035", "22393880 68 15267050437414502936", "22749437 52 18413392059318450232", "22950370 63 11530478909521482218", "23402539 116 17632858629475592008", "23559900 14 18201444641126201006", "27216 239 18259990387887374275", "283562 15 18266454506810566051", "312425 83 16343436028639726436", "350125 39 18267307727711471947", "4259306 186 9871746884249607152", "474 4 18342459192808895299", "5081480 168 17770239170943785900", "5104073 3 18262794190130906088", "57724786 102 18337964415376829056", "6328613 192 18338804524466455540", "633830 44 18060146396843685046", "7970288 3 11097857427625986904", "9862522 239 18334849558647910372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43338, 10, -2 }, { 1081, 10, -2 }, { 282, 10, -2 }, { 16, 10, -1 }, { 619, 10, -2 }, { 92, 10, -2 }, { 28, 10, -2 }, { -674, 10, -2 }, { -197, 10, -2 }, { -35, 10, -2 }, { 51, 10, -2 }, { -281, 10, -2 }, { -8, 10, -1 }, { 46, 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 { 933337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2413, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 95, 237, 210, 169, 58, 82, 72, 128, 123, 13, 57, 178, 142, 174, 231, 192, 148, 195, 43, 209, 163, 15, 14, 140, 137, 152, 167, 153, 230, 33, 220, 134, 157, 170, 208, 47, 171, 80, 12, 173, 176, 204, 86, 223, 68, 104, 61, 222, 131, 39, 69, 40, 27, 217, 185, 219, 180, 234, 194, 51, 193, 89, 116, 186, 127, 24, 63, 155, 146, 160, 44, 62, 214, 21, 36, 73, 189, 188, 111, 109, 38, 233, 129, 139, 158, 190, 31, 132, 37, 183, 84, 130, 235, 42, 64, 227, 213, 102, 76, 28, 60, 179, 162, 34, 166, 187, 239, 182, 52, 212, 133, 199, 23, 54, 177, 144, 67, 215, 154, 221, 172, 225, 25, 125, 120, 41, 141, 229, 16, 29, 53, 101, 211, 200, 71, 88, 50, 90, 74, 105, 224, 216, 78, 83, 198, 196, 93, 150, 175, 143, 147, 138, 45, 35, 112, 168, 96, 205, 232, 92, 228, 202, 151, 114, 19, 218, 119, 75, 197, 165, 121, 226, 118, 108, 55, 126, 6, 8, 26, 236, 11, 136, 191, 70, 181, 46, 115, 110, 48, 159, 56, 98, 207, 107, 99, 238, 113, 145, 97, 30, 184, 122, 106, 65, 17, 203, 161, 32, 164, 206, 156, 20, 117, 201, 81, 9, 100, 87, 10, 5, 103, 149, 59, 77, 66, 91, 1, 49, 79, 18, 2, 22, 7, 94, 3, 135, 85, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.2", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 0.18", "18 0.19", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.68", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "9 -0.14" } }, { 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 { 3, 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 { "7", "1 4 acceptor", "1 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, 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 2 } } }