PC-Compounds ::= { { id { id cid 6401129 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 7, 8, 10, 3, 10, 13, 5, 6, 9, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 35, 36, 37, 11, 12, 14, 13, 15, 16, 17, 38, 18, 39, 19, 20, 18, 40, 41, 21, 42, 23, 43, 22, 24, 23, 25, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -29653, 10, -4 }, { -822, 10, -3 }, { 5346, 10, -4 }, { -58292, 10, -4 }, { -51241, 10, -4 }, { -50458, 10, -4 }, { -36665, 10, -4 }, { -3591, 10, -3 }, { -72701, 10, -4 }, { -1572, 10, -3 }, { -9639, 10, -4 }, { 4362, 10, -4 }, { 11362, 10, -4 }, { -17183, 10, -4 }, { 10691, 10, -4 }, { 25798, 10, -4 }, { -10804, 10, -4 }, { 3107, 10, -4 }, { 33206, 10, -4 }, { 323, 10, -2 }, { 47119, 10, -4 }, { 53623, 10, -4 }, { 46213, 10, -4 }, { 54848, 10, -4 }, { 68509, 10, -4 }, { -58508, 10, -4 }, { -51567, 10, -4 }, { -56483, 10, -4 }, { -55144, 10, -4 }, { -50737, 10, -4 }, { -36151, 10, -4 }, { -31835, 10, -4 }, { -30565, 10, -4 }, { -35369, 10, -4 }, { -73117, 10, -4 }, { -78333, 10, -4 }, { -77779, 10, -4 }, { -28046, 10, -4 }, { 21508, 10, -4 }, { -16687, 10, -4 }, { 805, 10, -3 }, { 28121, 10, -4 }, { 26666, 10, -4 }, { 5112, 10, -3 }, { 61659, 10, -4 }, { 48265, 10, -4 }, { 60583, 10, -4 }, { 72, 10, -1 }, { 73161, 10, -4 }, { 72091, 10, -4 } }, y { { 5571, 10, -4 }, { 15709, 10, -4 }, { 15031, 10, -4 }, { 9343, 10, -4 }, { 8034, 10, -4 }, { 1548, 10, -4 }, { 12574, 10, -4 }, { 6158, 10, -4 }, { 4372, 10, -4 }, { 4306, 10, -4 }, { -8373, 10, -4 }, { -9074, 10, -4 }, { 2939, 10, -4 }, { -20223, 10, -4 }, { -21616, 10, -4 }, { 3801, 10, -4 }, { -32631, 10, -4 }, { -33327, 10, -4 }, { 4227, 10, -4 }, { 4206, 10, -4 }, { 5059, 10, -4 }, { 5464, 10, -4 }, { 5038, 10, -4 }, { 5506, 10, -4 }, { 6359, 10, -4 }, { 19943, 10, -4 }, { -2423, 10, -4 }, { 13965, 10, -4 }, { 2804, 10, -4 }, { -9177, 10, -4 }, { 234, 10, -2 }, { 10508, 10, -4 }, { -256, 10, -4 }, { 16425, 10, -4 }, { -6203, 10, -4 }, { 10088, 10, -4 }, { 5504, 10, -4 }, { -20102, 10, -4 }, { -22592, 10, -4 }, { -4176, 10, -3 }, { -42997, 10, -4 }, { 3913, 10, -4 }, { 3883, 10, -4 }, { 5344, 10, -4 }, { -3038, 10, -4 }, { 5095, 10, -4 }, { 14805, 10, -4 }, { 658, 10, -3 }, { -2321, 10, -4 }, { 15522, 10, -4 } }, z { { -29, 10, -4 }, { 765, 10, -4 }, { 1272, 10, -4 }, { -198, 10, -3 }, { 11555, 10, -4 }, { -12593, 10, -4 }, { 10782, 10, -4 }, { -13309, 10, -4 }, { -1114, 10, -4 }, { 483, 10, -4 }, { 7, 10, -2 }, { 1217, 10, -4 }, { 1487, 10, -4 }, { 415, 10, -4 }, { 1441, 10, -4 }, { 2022, 10, -4 }, { 643, 10, -4 }, { 1154, 10, -4 }, { -9788, 10, -4 }, { 14356, 10, -4 }, { -9265, 10, -4 }, { 3068, 10, -4 }, { 14879, 10, -4 }, { -22038, 10, -4 }, { 388, 10, -3 }, { -4833, 10, -4 }, { 1489, 10, -3 }, { 1914, 10, -3 }, { -22425, 10, -4 }, { -10265, 10, -4 }, { 9091, 10, -4 }, { 20411, 10, -4 }, { -20425, 10, -4 }, { -17138, 10, -4 }, { 1709, 10, -4 }, { 6337, 10, -4 }, { -1075, 10, -3 }, { 61, 10, -4 }, { 1839, 10, -4 }, { 432, 10, -4 }, { 1332, 10, -4 }, { -19403, 10, -4 }, { 23652, 10, -4 }, { 24572, 10, -4 }, { -22725, 10, -4 }, { -30785, 10, -4 }, { -22752, 10, -4 }, { 14263, 10, -4 }, { -902, 10, -4 }, { -923, 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 "0061AC6900000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91408, 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 { 30475, 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 { "102385 1 17762899174904034697", "10670039 82 18263936453600097060", "10906281 52 18058745700872004312", "1100329 8 18339641260355296345", "11646440 116 18131077051867186585", "11796584 16 14405181785478512389", "11991303 11 17967821586428387923", "12236239 1 17676485082081143968", "12597179 24 18272657848081731222", "12616971 3 17095517440326688060", "12925494 130 17841417439380495624", "13052359 8 18335421326027336971", "13140716 1 18265613362965701929", "13533116 47 18130503025404163258", "13583140 156 16660358190692774865", "13617811 41 18335708225553121540", "13726171 33 18048062914879864228", "13911987 19 18261109677839880069", "14790565 3 18410584967510447465", "14840074 17 17822018622149092669", "15131766 46 15938402475454075740", "15183329 4 15985108491881796429", "15849732 13 17676488346040004908", "1601671 61 18333449845922787228", "16752209 62 18264481974486540522", "173720 79 18186513302615412858", "18006028 8 9511461130178741443", "1813 80 8286199474162369371", "18608769 82 18341333405130735331", "200 152 12823300091507774668", "20554085 129 18059276709116553922", "20771845 171 17822018570688839750", "21033648 29 17559942385834103298", "21033650 10 17344099353681862216", "21236236 1 18338795732051235083", "21344244 181 17703519825933912567", "21781051 124 18187944879597942586", "22122407 14 16588320374869197236", "22182313 1 18268735894484881847", "22224240 67 18410853270343707097", "22956985 138 17755291275979065722", "23536379 177 15770060514490044633", "23559900 14 18271816744147008764", "23569917 315 18410013221464289899", "23569943 247 17558567806435592934", "23576562 1 17969511596256370245", "249057 3 18334298691418934292", "25147074 1 18337372899095424811", "3178227 256 18336840757585398705", "335352 9 18411419519032419812", "3472631 163 18262525909178106116", "350125 39 18264213689464743403", "3759504 43 18041001777574501779", "404807 14 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value fval { 1088797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 13, 10, 15, 12, 9, 18, 8, 11, 16, 7, 14, 6, 17, 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.84", "10 0.41", "13 0.31", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.31", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 0.14", "25 0.14", "3 -0.31", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "7 0.37", "8 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 { 32, 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 { "6", "1 3 acceptor", "3 1 2 10 cation", "6 1 4 5 6 7 8 rings", "6 11 12 14 15 17 18 rings", "6 16 19 20 21 22 23 rings", "6 2 3 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 1 } } }