PC-Compounds ::= { { id { id cid 11958618 }, 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 }, element { cl, s, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26 }, aid2 { 25, 9, 12, 16, 18, 15, 12, 15, 31, 10, 12, 11, 16, 16, 19, 36, 10, 11, 17, 18, 14, 15, 27, 28, 20, 29, 30, 32, 33, 34, 35, 21, 22, 26, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42, 43 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -66857, 10, -4 }, { 18908, 10, -4 }, { -27222, 10, -4 }, { 47499, 10, -4 }, { 40987, 10, -4 }, { 20352, 10, -4 }, { -20438, 10, -4 }, { -43652, 10, -4 }, { 4385, 10, -4 }, { 7115, 10, -4 }, { -8866, 10, -4 }, { 27208, 10, -4 }, { 64066, 10, -4 }, { 7435, 10, -3 }, { 49928, 10, -4 }, { -30724, 10, -4 }, { -2677, 10, -4 }, { -10542, 10, -4 }, { -49211, 10, -4 }, { 88165, 10, -4 }, { -61464, 10, -4 }, { -42357, 10, -4 }, { -66931, 10, -4 }, { -47822, 10, -4 }, { -6011, 10, -3 }, { 95912, 10, -4 }, { 64043, 10, -4 }, { 66642, 10, -4 }, { 71546, 10, -4 }, { 74325, 10, -4 }, { 44492, 10, -4 }, { -9028, 10, -4 }, { -9001, 10, -4 }, { 241, 10, -3 }, { -3163, 10, -4 }, { -50615, 10, -4 }, { 92101, 10, -4 }, { -66864, 10, -4 }, { -33015, 10, -4 }, { -76514, 10, -4 }, { -42442, 10, -4 }, { 92505, 10, -4 }, { 105865, 10, -4 } }, y { { -39323, 10, -4 }, { 19263, 10, -4 }, { 35896, 10, -4 }, { -15762, 10, -4 }, { 535, 10, -3 }, { -4491, 10, -4 }, { 10973, 10, -4 }, { 15151, 10, -4 }, { 11984, 10, -4 }, { -569, 10, -4 }, { 18392, 10, -4 }, { 5172, 10, -4 }, { -884, 10, -4 }, { -11761, 10, -4 }, { -4884, 10, -4 }, { 19151, 10, -4 }, { -10066, 10, -4 }, { 32066, 10, -4 }, { 2095, 10, -4 }, { -7463, 10, -4 }, { -197, 10, -4 }, { -8288, 10, -4 }, { -1303, 10, -3 }, { -21122, 10, -4 }, { -23493, 10, -4 }, { -14158, 10, -4 }, { 1345, 10, -4 }, { 8355, 10, -4 }, { -21063, 10, -4 }, { -1396, 10, -3 }, { 13884, 10, -4 }, { -14238, 10, -4 }, { -5222, 10, -4 }, { -18425, 10, -4 }, { 39883, 10, -4 }, { 2238, 10, -3 }, { 1564, 10, -4 }, { 7874, 10, -4 }, { -6816, 10, -4 }, { -14731, 10, -4 }, { -2916, 10, -3 }, { -23263, 10, -4 }, { -10564, 10, -4 } }, z { { -1871, 10, -4 }, { -3871, 10, -4 }, { 575, 10, -4 }, { 6735, 10, -4 }, { -1378, 10, -4 }, { 6226, 10, -4 }, { -455, 10, -4 }, { -2083, 10, -4 }, { 1626, 10, -4 }, { 6646, 10, -4 }, { 96, 10, -3 }, { 925, 10, -4 }, { -2417, 10, -4 }, { 643, 10, -4 }, { 1621, 10, -4 }, { -776, 10, -4 }, { 12348, 10, -4 }, { 1692, 10, -4 }, { -2042, 10, -4 }, { -3298, 10, -4 }, { -8203, 10, -4 }, { 4171, 10, -4 }, { -8151, 10, -4 }, { 4223, 10, -4 }, { -1939, 10, -4 }, { -11905, 10, -4 }, { -13163, 10, -4 }, { 2916, 10, -4 }, { -4455, 10, -4 }, { 11389, 10, -4 }, { -5653, 10, -4 }, { 4474, 10, -4 }, { 19853, 10, -4 }, { 17268, 10, -4 }, { 285, 10, -3 }, { -3737, 10, -4 }, { 1302, 10, -4 }, { -13081, 10, -4 }, { 9458, 10, -4 }, { -12992, 10, -4 }, { 9185, 10, -4 }, { -16709, 10, -4 }, { -14278, 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 "00B6795A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 493482, 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 { 40596, 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 { "10 15 11024110958146913847", "10411042 1 18339080510079069689", "11135609 99 18341048618037595942", "11497681 19 18335421296621754420", "12082328 90 18271524196486211204", "12124843 1 17896589773674532855", "12645989 146 18268148841539057279", "1361 4 18339642218708386358", "13631057 29 18411134714807533089", "13673619 4 17989204862768613816", "13690498 29 18113890590467101447", "13782708 43 17988921158951549086", "14068700 675 18335421278788107996", "14178184 131 17988638661615322319", "14429380 56 16660652873812039150", "14671636 106 18412545440445935726", "14931854 50 17895460532377844939", "15021287 119 14333120875714990162", "15183329 4 18113334211001753386", "15461852 350 18410864235832959876", "16087824 20 18336825266356513925", "18681886 176 18335413582549221720", "19427546 20 18262234405157834093", "20028762 73 18411416228492053986", "20775438 99 17259038123844141043", "21054139 6 18186801361908727298", "21133410 32 15792593992211155633", "21150785 3 17822013091043208228", "21267235 1 18408324406500632745", "21307412 95 18336532920653196391", "21315763 28 18410293580819258284", "21344244 246 18115874181847150132", "21362267 313 9151175330656885974", "23424782 7 18343299284908323016", "23523787 8 15502923251690443107", "23523788 1 17346055449455157959", "23559900 14 18194107737726128385", "23569943 247 17835809591578150754", "3004659 81 18040989679141940401", "335352 9 18336819824468659773", "354706 132 16950275222895016255", "437795 160 18410562978379516802", "44802255 64 13767931225608220969", "484989 97 18336266842142490682", "5047190 19 17313962929316990507", "54039377 194 18261118504282548395", "54583773 228 18335708299764687452", "58083652 198 14764331718278345274", "636775 8 18413114957309563310", "7970288 3 18339356487524359527", "9896288 288 17987521411882915137", "999808 66 17988924465812636358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51884, 10, -2 }, { 2463, 10, -2 }, { 37, 10, -1 }, { 86, 10, -2 }, { 4579, 10, -2 }, { 67, 10, -2 }, { -1, 10, -2 }, { -245, 10, -1 }, { -743, 10, -2 }, { -736, 10, -2 }, { -9, 10, -2 }, { 21, 10, -2 }, { -21, 10, -2 }, { 19, 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 { 1070035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 301, 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, 250, 331, 274, 309, 160, 142, 145, 321, 212, 67, 312, 25, 303, 99, 218, 161, 332, 289, 306, 207, 295, 69, 117, 135, 265, 270, 293, 325, 168, 281, 122, 268, 236, 194, 222, 292, 210, 33, 143, 148, 249, 282, 337, 182, 157, 128, 107, 187, 176, 345, 214, 116, 290, 76, 162, 190, 124, 225, 65, 150, 220, 75, 323, 300, 227, 311, 287, 126, 191, 185, 271, 251, 133, 322, 166, 54, 151, 120, 276, 267, 341, 23, 7, 262, 273, 340, 334, 158, 171, 96, 197, 230, 109, 152, 294, 130, 186, 164, 264, 319, 10, 285, 95, 154, 51, 30, 248, 202, 90, 110, 147, 228, 167, 22, 175, 101, 209, 257, 333, 224, 29, 286, 134, 233, 219, 283, 114, 57, 279, 34, 39, 328, 330, 205, 108, 213, 223, 177, 38, 17, 296, 298, 226, 203, 155, 42, 338, 84, 275, 204, 299, 269, 307, 28, 246, 127, 258, 242, 24, 310, 63, 244, 174, 27, 278, 324, 169, 165, 103, 149, 37, 342, 119, 201, 263, 73, 221, 260, 234, 68, 100, 308, 284, 280, 179, 13, 327, 44, 141, 77, 304, 232, 198, 21, 302, 82, 297, 48, 318, 153, 43, 316, 237, 291, 193, 336, 35, 253, 41, 159, 266, 74, 129, 272, 215, 138, 49, 36, 20, 196, 56, 254, 301, 70, 125, 339, 32, 256, 288, 79, 115, 89, 31, 329, 208, 102, 131, 181, 317, 8, 241, 121, 123, 192, 136, 40, 188, 47, 259, 111, 184, 104, 211, 144, 46, 78, 156, 240, 55, 16, 71, 85, 87, 183, 178, 229, 180, 261, 326, 343, 216, 206, 9, 72, 320, 238, 217, 81, 80, 252, 243, 98, 200, 314, 195, 26, 62, 18, 231, 239, 11, 52, 247, 6, 255, 137, 170, 92, 163, 15, 189, 335, 199, 50, 45, 118, 132, 106, 113, 173, 53, 64, 61, 344, 139, 14, 91, 97, 93, 4, 172, 140, 277, 60, 94, 313, 235, 83, 19, 245, 305, 146, 12, 86, 2, 315, 59, 5, 105, 3, 58, 88, 112, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.05", "11 0.23", "12 0.44", "13 0.06", "14 0.14", "15 0.57", "16 0.46", "17 0.18", "18 -0.11", "19 0.1", "2 -0.08", "20 -0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.3", "3 -0.08", "31 0.37", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.49", "6 -0.57", "7 -0.57", "8 -0.58", "9 0.04" } }, { 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 { 8, 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 { "8", "1 26 hydrophobe", "1 4 acceptor", "1 5 donor", "1 8 donor", "3 7 8 16 cation", "5 2 6 9 10 12 rings", "5 3 7 11 16 18 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 6 } } }