PC-Compounds ::= { { id { id cid 33630 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, f, f, f, f, f, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 25, 26, 26, 26, 35, 36, 9, 51, 12, 13, 14, 10, 11, 15, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 45, 46, 19, 20, 17, 47, 48, 18, 49, 50, 22, 23, 52, 21, 53, 24, 54, 25, 26, 27, 29, 28, 30, 25, 55, 31, 56, 32, 57, 33, 58, 34, 59, 35, 60, 36, 61, 35, 62, 36, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 68026, 10, -4 }, { 73917, 10, -4 }, { 75866, 10, -4 }, { 82984, 10, -4 }, { -43152, 10, -4 }, { -60885, 10, -4 }, { 32507, 10, -4 }, { 532, 10, -4 }, { 2678, 10, -3 }, { 13276, 10, -4 }, { 24115, 10, -4 }, { 2637, 10, -4 }, { 12915, 10, -4 }, { -10118, 10, -4 }, { 37283, 10, -4 }, { -23297, 10, -4 }, { -27375, 10, -4 }, { -41224, 10, -4 }, { 49849, 10, -4 }, { 34272, 10, -4 }, { 59424, 10, -4 }, { -41754, 10, -4 }, { -46564, 10, -4 }, { 43849, 10, -4 }, { 56424, 10, -4 }, { 7278, 10, -3 }, { -38632, 10, -4 }, { -37568, 10, -4 }, { -45332, 10, -4 }, { -60196, 10, -4 }, { -39109, 10, -4 }, { -42446, 10, -4 }, { -4581, 10, -3 }, { -65074, 10, -4 }, { -42699, 10, -4 }, { -56199, 10, -4 }, { 14624, 10, -4 }, { 9241, 10, -4 }, { 21481, 10, -4 }, { 33109, 10, -4 }, { 5405, 10, -4 }, { -6346, 10, -4 }, { 11142, 10, -4 }, { 16193, 10, -4 }, { -11475, 10, -4 }, { -7645, 10, -4 }, { -31022, 10, -4 }, { -22973, 10, -4 }, { -27519, 10, -4 }, { -19739, 10, -4 }, { 26697, 10, -4 }, { -48208, 10, -4 }, { 52219, 10, -4 }, { 24698, 10, -4 }, { 41367, 10, -4 }, { -35539, 10, -4 }, { -26824, 10, -4 }, { -47824, 10, -4 }, { -67176, 10, -4 }, { -36629, 10, -4 }, { -35544, 10, -4 }, { -48614, 10, -4 }, { -75782, 10, -4 } }, y { { 12013, 10, -4 }, { 7042, 10, -4 }, { 21938, 10, -4 }, { 167, 10, -3 }, { -40043, 10, -4 }, { 48606, 10, -4 }, { -21103, 10, -4 }, { -6336, 10, -4 }, { -919, 10, -3 }, { -13031, 10, -4 }, { 103, 10, -3 }, { -17058, 10, -4 }, { -3282, 10, -4 }, { -9947, 10, -4 }, { -381, 10, -3 }, { -11945, 10, -4 }, { 819, 10, -4 }, { -442, 10, -4 }, { -27, 10, -4 }, { -2698, 10, -4 }, { 4877, 10, -4 }, { -11176, 10, -4 }, { 12874, 10, -4 }, { 2207, 10, -4 }, { 5995, 10, -4 }, { 8822, 10, -4 }, { -7713, 10, -4 }, { 22497, 10, -4 }, { -24013, 10, -4 }, { 14822, 10, -4 }, { -1754, 10, -3 }, { 34669, 10, -4 }, { -3384, 10, -3 }, { 26996, 10, -4 }, { -30604, 10, -4 }, { 3692, 10, -3 }, { -21458, 10, -4 }, { -4583, 10, -4 }, { 10758, 10, -4 }, { 2579, 10, -4 }, { -26472, 10, -4 }, { -19042, 10, -4 }, { 4978, 10, -4 }, { -11868, 10, -4 }, { -1944, 10, -4 }, { -19077, 10, -4 }, { -14165, 10, -4 }, { -20724, 10, -4 }, { 9203, 10, -4 }, { 3005, 10, -4 }, { -24437, 10, -4 }, { -3422, 10, -4 }, { -1032, 10, -4 }, { -5576, 10, -4 }, { 3001, 10, -4 }, { 2238, 10, -4 }, { 21109, 10, -4 }, { -26635, 10, -4 }, { 7147, 10, -4 }, { -15043, 10, -4 }, { 42385, 10, -4 }, { -4401, 10, -3 }, { 28749, 10, -4 } }, z { { 3021, 10, -3 }, { -13551, 10, -4 }, { 2093, 10, -4 }, { 547, 10, -3 }, { 30174, 10, -4 }, { 9486, 10, -4 }, { -14138, 10, -4 }, { -22156, 10, -4 }, { -8543, 10, -4 }, { -2091, 10, -4 }, { -19834, 10, -4 }, { -1237, 10, -3 }, { -29391, 10, -4 }, { -31509, 10, -4 }, { 119, 10, -3 }, { -24029, 10, -4 }, { -16526, 10, -4 }, { -9665, 10, -4 }, { -3518, 10, -4 }, { 14757, 10, -4 }, { 536, 10, -3 }, { 1133, 10, -4 }, { -4473, 10, -4 }, { 23635, 10, -4 }, { 18936, 10, -4 }, { -68, 10, -4 }, { 14112, 10, -4 }, { -428, 10, -4 }, { -2415, 10, -4 }, { -4, 10, -1 }, { 23999, 10, -4 }, { 4326, 10, -4 }, { 7474, 10, -4 }, { 753, 10, -4 }, { 2068, 10, -3 }, { 4916, 10, -4 }, { 4814, 10, -4 }, { 3654, 10, -4 }, { -15459, 10, -4 }, { -25917, 10, -4 }, { -17277, 10, -4 }, { -6455, 10, -4 }, { -36392, 10, -4 }, { -35391, 10, -4 }, { -38895, 10, -4 }, { -37075, 10, -4 }, { -31512, 10, -4 }, { -17547, 10, -4 }, { -23616, 10, -4 }, { -8972, 10, -4 }, { -21159, 10, -4 }, { -17645, 10, -4 }, { -14073, 10, -4 }, { 1895, 10, -3 }, { 34189, 10, -4 }, { 17077, 10, -4 }, { -555, 10, -4 }, { -12652, 10, -4 }, { -7205, 10, -4 }, { 34274, 10, -4 }, { 7608, 10, -4 }, { 4896, 10, -4 }, { 122, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000835E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89841, 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 { 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 { "10074138 170 18188787080609961235", "10319688 67 18334865970778374921", "10670039 82 13326855530439874007", "10864689 126 17560512898888173576", "10930396 42 18341057410848799507", "11007060 377 17703215334295884566", "11621639 183 18340209587534289604", "12218070 45 17458625691690447042", "12633257 1 17458633285250025175", "12788726 201 17754776928935420071", "12988421 55 18043244636205215485", "13103583 49 17530965786901095279", "13560911 23 18260544562985642181", "13782708 43 14057540338719277808", "13911987 19 16200424750786089173", "14068700 675 17678741365910108903", "14395042 24 17458641047131856659", "14705955 166 18411146831685430275", "14844126 61 15936953164383392799", "14904525 67 18270954769733657064", "14950920 106 18040997409708449205", "15444296 121 18408887334404938629", "15513586 35 18116429443455632237", "16067690 210 18268695144045927881", "17809404 112 18131359574884196415", "19304152 47 18272369810373490191", "19315092 285 17461167818339322215", "19438510 23 18200030617485022097", "21033648 29 18412829074963352591", "21458453 9 18341326790580705200", "21792965 106 16987996056217140992", "21814621 53 18341059523529772462", "312425 54 18113898221806919090", "3383291 50 18334020480712100099", "3418910 222 17122518331753202244", "376196 1 17624978236640217133", "4073 2 18408608037097537610", "4756326 101 16662881429253468957", "4938544 92 18411700993692723391", "6289498 60 17344040101003793760", "6691757 9 18040716962014957491", "9555976 147 18113907086618898641", "9981440 41 18271532975610731231", "9982175 41 18411139126102819525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69551, 10, -2 }, { 2188, 10, -2 }, { 407, 10, -2 }, { 303, 10, -2 }, { 3123, 10, -2 }, { 241, 10, -2 }, { 23, 10, -2 }, { 1474, 10, -2 }, { 947, 10, -2 }, { -1191, 10, -2 }, { 228, 10, -2 }, { 84, 10, -2 }, { -203, 10, -2 }, { 333, 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 { 1494569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3864, 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 { 1, 4, 187, 189, 44, 46, 196, 150, 180, 147, 170, 131, 74, 115, 32, 107, 66, 41, 48, 178, 203, 49, 145, 216, 181, 29, 93, 215, 55, 169, 85, 51, 116, 184, 142, 144, 118, 135, 186, 202, 75, 205, 197, 58, 123, 201, 108, 114, 92, 76, 125, 64, 31, 154, 42, 112, 134, 162, 54, 36, 88, 124, 95, 149, 192, 100, 179, 82, 63, 163, 16, 148, 57, 129, 56, 191, 38, 207, 213, 59, 176, 65, 43, 158, 40, 206, 69, 2, 15, 219, 140, 62, 198, 39, 121, 193, 210, 133, 80, 68, 159, 102, 77, 199, 90, 128, 110, 218, 81, 172, 17, 94, 9, 212, 141, 157, 30, 167, 113, 195, 146, 151, 185, 99, 103, 97, 23, 61, 83, 3, 21, 165, 60, 19, 14, 168, 211, 130, 13, 182, 7, 119, 5, 105, 106, 104, 33, 127, 87, 89, 209, 126, 160, 111, 156, 217, 166, 71, 28, 200, 98, 173, 117, 67, 143, 208, 155, 34, 138, 70, 164, 161, 194, 101, 171, 78, 174, 79, 153, 11, 136, 6, 139, 53, 204, 10, 91, 152, 214, 183, 24, 18, 73, 52, 72, 109, 122, 27, 96, 177, 26, 20, 12, 47, 37, 50, 132, 84, 120, 220, 175, 25, 137, 45, 8, 35, 190, 22, 188, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "12 0.27", "13 0.27", "14 0.27", "15 -0.14", "18 0.29", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.14", "24 -0.15", "25 0.18", "26 1.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 0.19", "4 -0.34", "5 -0.19", "51 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.19", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.68", "8 -0.81", "9 0.42" } }, { 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 { 92, 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 { "7", "1 7 acceptor", "1 7 donor", "1 8 cation", "6 15 19 20 21 24 25 rings", "6 22 27 29 31 33 35 rings", "6 23 28 30 32 34 36 rings", "6 8 9 10 11 12 13 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 1 } } }