PC-Compound ::= { id { id cid 311494 }, 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 }, element { cl, o, o, o, o, 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, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 24 }, aid2 { 18, 11, 15, 12, 21, 21, 8, 8, 9, 21, 31, 22, 10, 13, 14, 16, 12, 25, 26, 27, 28, 17, 29, 18, 30, 19, 20, 32, 33, 34, 18, 35, 23, 36, 24, 37, 23, 24, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 8055, 10, -3 }, { -20469, 10, -4 }, { 564, 10, -3 }, { 2574, 10, -3 }, { -72417, 10, -4 }, { -64859, 10, -4 }, { 24231, 10, -4 }, { -63897, 10, -4 }, { 37503, 10, -4 }, { 40679, 10, -4 }, { -1594, 10, -3 }, { -994, 10, -4 }, { 47641, 10, -4 }, { 5399, 10, -3 }, { -3115, 10, -3 }, { 30023, 10, -4 }, { 60953, 10, -4 }, { 64126, 10, -4 }, { -40675, 10, -4 }, { -32354, 10, -4 }, { 19285, 10, -4 }, { -52828, 10, -4 }, { -5155, 10, -3 }, { -43227, 10, -4 }, { -17615, 10, -4 }, { -21159, 10, -4 }, { 2635, 10, -4 }, { 1196, 10, -4 }, { 46026, 10, -4 }, { 56497, 10, -4 }, { 17149, 10, -4 }, { 23085, 10, -4 }, { 24494, 10, -4 }, { 34213, 10, -4 }, { 68759, 10, -4 }, { -40211, 10, -4 }, { -24896, 10, -4 }, { -5887, 10, -3 }, { -43893, 10, -4 } }, y { { -15332, 10, -4 }, { 17359, 10, -4 }, { 14948, 10, -4 }, { 25567, 10, -4 }, { -12466, 10, -4 }, { -26831, 10, -4 }, { 2261, 10, -4 }, { -16007, 10, -4 }, { -2051, 10, -4 }, { -15605, 10, -4 }, { 2546, 10, -3 }, { 27632, 10, -4 }, { 7394, 10, -4 }, { -19715, 10, -4 }, { 9154, 10, -4 }, { -25939, 10, -4 }, { 3285, 10, -4 }, { -1027, 10, -3 }, { 12936, 10, -4 }, { -2876, 10, -4 }, { 15249, 10, -4 }, { -7503, 10, -4 }, { 4581, 10, -4 }, { -11231, 10, -4 }, { 2054, 10, -3 }, { 35086, 10, -4 }, { 34033, 10, -4 }, { 32299, 10, -4 }, { 18051, 10, -4 }, { -30276, 10, -4 }, { -4926, 10, -4 }, { -25769, 10, -4 }, { -24257, 10, -4 }, { -36049, 10, -4 }, { 10746, 10, -4 }, { 22386, 10, -4 }, { -5814, 10, -4 }, { 7836, 10, -4 }, { -20568, 10, -4 } }, z { { -1252, 10, -4 }, { -7736, 10, -4 }, { 2199, 10, -4 }, { -308, 10, -4 }, { 10987, 10, -4 }, { -3793, 10, -4 }, { 1787, 10, -4 }, { 2482, 10, -4 }, { 1089, 10, -4 }, { 1986, 10, -4 }, { 3043, 10, -4 }, { 1662, 10, -4 }, { -526, 10, -4 }, { 1259, 10, -4 }, { -5224, 10, -4 }, { 371, 10, -3 }, { -125, 10, -3 }, { -359, 10, -4 }, { 4173, 10, -4 }, { -1209, 10, -3 }, { 108, 10, -3 }, { -121, 10, -4 }, { 6731, 10, -4 }, { -953, 10, -3 }, { 12712, 10, -4 }, { 2804, 10, -4 }, { 9778, 10, -4 }, { -8012, 10, -4 }, { -1299, 10, -4 }, { 1951, 10, -4 }, { 2964, 10, -4 }, { -4761, 10, -4 }, { 13012, 10, -4 }, { 424, 10, -3 }, { -251, 10, -3 }, { 9498, 10, -4 }, { -19421, 10, -4 }, { 1408, 10, -3 }, { -15055, 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 "0004C0C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743358, 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 { 40679, 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 { "10299344 5 18412268337065274932", "11089746 13 8718537303618060368", "117089 54 18119255201851808267", "11963148 33 18336820884835724690", "12107183 9 18270692970117888697", "12166972 35 17967535670892648612", "12592606 108 18341046402915944351", "12596602 18 17561081427533866920", "12633257 1 15769770303829617137", "12760667 363 18343014498290378565", "13103583 49 17847067670694848385", "13402501 40 18335422378452502115", "13533116 47 18341050838747034961", "13631057 29 18410854322510643160", "13685833 64 18409730681387268017", "13690498 29 18113611271094955789", "14123256 34 18410858762968574919", "14251764 30 18410291436965751081", "14420673 8 18410295835423939571", "14931854 50 17894904122905202643", "15183329 4 17967813838660333770", "15510800 12 17895482552448046291", "15537594 2 18272365395041342174", "16110190 28 18131067155766339277", "17134984 74 17312820498317876098", "17492 89 18194681463108904150", "17780758 139 17917992737823290857", "19246450 95 18129118753719213593", "20028762 73 18341612595053112094", "20165401 70 18196933499694878279", "21054139 6 18260830342189275418", "21197605 99 18413108373272586062", "21267235 1 18410859866822779220", "21774942 28 12180109961340499406", "22149856 69 18272376352104560968", "22950370 63 18412263921686439929", "23424784 1240 18130231441510457974", "23522609 53 18122659177438674941", "23569917 315 18265618681433725634", "25269216 80 16298387964140350685", "2748736 6 9007062344311454479", "3004659 81 18113614599135427472", "351380 3 18412542106733642908", "4107672 100 17604422999903191021", "439807 62 18333731303898885775", "4461854 278 17989212572404404278", "46194498 28 17386283306691771228", "465052 167 18272653446193361516", "474113 269 18058719347807297279", "5104073 3 17988925582831798385", "54039377 194 18411141325115577710", "59682541 35 18272641373509609288", "59682541 52 13623798398539679480", "636775 8 18341339903679836422", "6431902 208 18409728443661918415", "7970288 3 18410571803709316259", "999808 66 18187937200713011907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45647, 10, -2 }, { 2163, 10, -2 }, { 306, 10, -2 }, { 82, 10, -2 }, { 165, 10, -2 }, { 44, 10, -2 }, { -7, 10, -2 }, { -1648, 10, -2 }, { 128, 10, -2 }, { -104, 10, -2 }, { 17, 10, -2 }, { -86, 10, -2 }, { -1, 10, -1 }, { -24, 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 { 956603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 259, 10, 0 } } } } }, 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, 128, 152, 31, 198, 85, 2, 117, 229, 288, 137, 285, 242, 114, 47, 90, 263, 52, 84, 240, 245, 130, 129, 13, 283, 258, 190, 251, 123, 215, 221, 72, 225, 255, 259, 193, 227, 122, 150, 262, 39, 252, 248, 246, 95, 10, 247, 212, 206, 124, 238, 151, 181, 166, 8, 116, 74, 100, 277, 132, 223, 87, 182, 34, 264, 69, 146, 94, 64, 162, 256, 126, 3, 112, 183, 230, 163, 75, 66, 4, 208, 234, 133, 80, 141, 266, 167, 109, 204, 22, 54, 191, 287, 278, 184, 187, 218, 18, 249, 136, 155, 148, 156, 125, 24, 197, 89, 273, 19, 58, 172, 134, 127, 96, 145, 203, 49, 107, 62, 73, 160, 165, 173, 115, 284, 108, 186, 241, 26, 161, 175, 171, 257, 40, 202, 149, 92, 261, 228, 179, 254, 180, 219, 164, 194, 38, 201, 244, 253, 220, 43, 81, 36, 281, 217, 222, 14, 211, 213, 239, 147, 279, 143, 41, 144, 207, 60, 260, 50, 7, 16, 57, 6, 45, 195, 118, 214, 102, 71, 170, 78, 65, 9, 120, 272, 83, 44, 79, 111, 20, 188, 37, 70, 63, 216, 157, 174, 275, 91, 189, 101, 30, 140, 59, 200, 177, 56, 168, 154, 138, 176, 93, 235, 158, 119, 185, 42, 33, 86, 105, 121, 77, 55, 51, 196, 271, 21, 169, 61, 270, 12, 99, 32, 135, 265, 233, 27, 159, 82, 286, 236, 280, 25, 250, 28, 205, 274, 267, 48, 131, 269, 276, 268, 88, 97, 104, 17, 106, 226, 5, 142, 113, 46, 192, 224, 98, 178, 53, 210, 15, 209, 243, 67, 23, 237, 35, 139, 282, 199, 231, 68, 232, 76, 29, 103, 153, 11, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "10 -0.14", "11 0.28", "12 0.28", "13 -0.15", "14 -0.15", "15 0.08", "16 0.14", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.78", "22 0.13", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 15 19 20 22 23 24 rings", "6 9 10 13 14 17 18 rings" } } }, count { heavy-atom 24, 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 2 } }