PC-Compounds ::= { { id { id cid 3036108 }, 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 }, element { f, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 14, 47, 13, 22, 55, 24, 56, 8, 9, 13, 12, 15, 40, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 14, 38, 16, 39, 17, 41, 42, 19, 20, 18, 43, 44, 21, 45, 46, 22, 48, 23, 49, 25, 26, 24, 24, 50, 27, 51, 28, 52, 29, 53, 29, 54 }, order { single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 39, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 91623, 10, -4 }, { -15013, 10, -4 }, { -12398, 10, -4 }, { -65293, 10, -4 }, { -72631, 10, -4 }, { -15087, 10, -4 }, { 4628, 10, -4 }, { -15135, 10, -4 }, { -18394, 10, -4 }, { -2145, 10, -3 }, { -17427, 10, -4 }, { -9155, 10, -4 }, { -12322, 10, -4 }, { -18746, 10, -4 }, { 13981, 10, -4 }, { -3317, 10, -3 }, { 28369, 10, -4 }, { 38362, 10, -4 }, { -42756, 10, -4 }, { -36855, 10, -4 }, { 52607, 10, -4 }, { -56024, 10, -4 }, { -50123, 10, -4 }, { -59708, 10, -4 }, { 5894, 10, -3 }, { 59454, 10, -4 }, { 7212, 10, -3 }, { 72635, 10, -4 }, { 78968, 10, -4 }, { -4764, 10, -4 }, { -20834, 10, -4 }, { -28617, 10, -4 }, { -11614, 10, -4 }, { -18053, 10, -4 }, { -32372, 10, -4 }, { -238, 10, -2 }, { -7069, 10, -4 }, { -9553, 10, -4 }, { -17969, 10, -4 }, { 6298, 10, -4 }, { 12542, 10, -4 }, { 12502, 10, -4 }, { 30086, 10, -4 }, { 30013, 10, -4 }, { 36539, 10, -4 }, { 36889, 10, -4 }, { -2251, 10, -3 }, { -39901, 10, -4 }, { -296, 10, -2 }, { -52865, 10, -4 }, { 53704, 10, -4 }, { 54621, 10, -4 }, { 77053, 10, -4 }, { 77968, 10, -4 }, { -60941, 10, -4 }, { -73305, 10, -4 } }, y { { 876, 10, -3 }, { 28357, 10, -4 }, { -4625, 10, -4 }, { 12571, 10, -4 }, { 2972, 10, -4 }, { -182, 10, -2 }, { 9181, 10, -4 }, { -20721, 10, -4 }, { -30272, 10, -4 }, { -34499, 10, -4 }, { -41446, 10, -4 }, { 5356, 10, -4 }, { -6192, 10, -4 }, { 172, 10, -2 }, { 189, 10, -4 }, { 13397, 10, -4 }, { 426, 10, -3 }, { -4957, 10, -4 }, { 14728, 10, -4 }, { 8576, 10, -4 }, { -1293, 10, -4 }, { 11238, 10, -4 }, { 5087, 10, -4 }, { 6417, 10, -4 }, { -7096, 10, -4 }, { 7908, 10, -4 }, { -37, 10, -2 }, { 11304, 10, -4 }, { 5499, 10, -4 }, { -20745, 10, -4 }, { -13282, 10, -4 }, { -2915, 10, -3 }, { -31617, 10, -4 }, { -39796, 10, -4 }, { -33597, 10, -4 }, { -49986, 10, -4 }, { -44971, 10, -4 }, { 2765, 10, -4 }, { 20696, 10, -4 }, { 1869, 10, -3 }, { -10128, 10, -4 }, { 413, 10, -4 }, { 14638, 10, -4 }, { 3946, 10, -4 }, { -15396, 10, -4 }, { -4531, 10, -4 }, { 34541, 10, -4 }, { 18477, 10, -4 }, { 7749, 10, -4 }, { 14, 10, -2 }, { -14262, 10, -4 }, { 12512, 10, -4 }, { -8213, 10, -4 }, { 18471, 10, -4 }, { 16034, 10, -4 }, { -154, 10, -4 } }, z { { -4989, 10, -4 }, { 5873, 10, -4 }, { -21702, 10, -4 }, { -16906, 10, -4 }, { 8127, 10, -4 }, { -3203, 10, -4 }, { -3175, 10, -4 }, { 11173, 10, -4 }, { -10632, 10, -4 }, { 12588, 10, -4 }, { -36, 10, -3 }, { -321, 10, -4 }, { -9482, 10, -4 }, { -2208, 10, -4 }, { 3431, 10, -4 }, { 52, 10, -3 }, { 297, 10, -4 }, { 7335, 10, -4 }, { -9524, 10, -4 }, { 13081, 10, -4 }, { 4041, 10, -4 }, { -7011, 10, -4 }, { 15596, 10, -4 }, { 555, 10, -3 }, { -695, 10, -3 }, { 11979, 10, -4 }, { -1, 10, 0 }, { 893, 10, -3 }, { -2061, 10, -4 }, { 14679, 10, -4 }, { 1671, 10, -3 }, { -14412, 10, -4 }, { -19112, 10, -4 }, { 21529, 10, -4 }, { 13057, 10, -4 }, { -2802, 10, -4 }, { 397, 10, -4 }, { 10269, 10, -4 }, { -12591, 10, -4 }, { 121, 10, -4 }, { 31, 10, -4 }, { 14299, 10, -4 }, { 3447, 10, -4 }, { -10554, 10, -4 }, { 4477, 10, -4 }, { 18204, 10, -4 }, { 6207, 10, -4 }, { -19323, 10, -4 }, { 21122, 10, -4 }, { 25444, 10, -4 }, { -13222, 10, -4 }, { 20555, 10, -4 }, { -18559, 10, -4 }, { 15106, 10, -4 }, { -24885, 10, -4 }, { 17313, 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 "002E53CC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643773, 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 { 50753, 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 18040715870808486408", "10119406 146 18059023787130016534", "10299344 5 16487254357524486020", "11007060 377 18343297072324971529", "11315181 36 17632577184426541288", "11524674 6 18413389834879033223", "12166972 35 13901895735427117674", "12616971 3 17095524028827710446", "13911987 19 18336813201091038781", "13914758 101 14189582909884923938", "15021287 119 17240205460279232909", "15131766 46 15504939798606800158", "15183329 4 17132112421040208052", "15361156 5 18130222765887340892", "15419008 47 10953740028127088174", "15849732 13 17967253083033981565", "15927050 60 18412539886521420527", "22224240 67 18343023273061291785", "23198884 109 16630805504250214176", "23559900 14 18272362122841083248", "23622692 88 18333452045046373812", "249057 3 18335702767092546284", "25269216 80 18116736182152488662", "283562 15 18198905812568694841", "3383291 50 18412548725526387075", "4015057 19 17417518220081198552", "4073 2 18341330085468843898", "4258327 124 18041857198090377764", "4325135 7 14345799348974931088", "563151 97 18196085539763704537", "59755656 520 18272083890400929671", "6669772 16 18341335483452224111", "7226269 152 18343018878750786457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55609, 10, -2 }, { 2172, 10, -2 }, { 306, 10, -2 }, { 14, 10, -1 }, { 4038, 10, -2 }, { 414, 10, -2 }, { 15, 10, -2 }, { -1032, 10, -2 }, { 22, 10, -2 }, { -418, 10, -2 }, { -22, 10, -2 }, { -105, 10, -2 }, { 13, 10, -2 }, { 94, 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 { 1174093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 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 { 2, 71, 161, 184, 133, 183, 249, 19, 143, 93, 74, 120, 31, 42, 77, 95, 138, 88, 192, 83, 216, 234, 227, 177, 189, 220, 237, 252, 206, 174, 165, 207, 195, 69, 139, 221, 212, 58, 219, 187, 79, 67, 108, 178, 50, 78, 253, 91, 171, 110, 122, 241, 158, 49, 35, 57, 251, 180, 114, 117, 107, 231, 153, 203, 248, 104, 134, 103, 1, 242, 208, 129, 243, 17, 223, 28, 196, 186, 156, 170, 164, 4, 124, 154, 197, 247, 188, 132, 240, 217, 135, 202, 166, 46, 149, 59, 228, 100, 94, 41, 39, 109, 13, 30, 121, 160, 99, 175, 159, 176, 89, 244, 163, 162, 55, 147, 14, 5, 136, 235, 16, 12, 64, 66, 141, 131, 86, 53, 150, 233, 194, 119, 144, 214, 236, 116, 173, 152, 26, 6, 101, 155, 232, 61, 199, 62, 65, 125, 48, 201, 172, 239, 29, 73, 106, 256, 11, 40, 255, 82, 112, 54, 205, 63, 90, 222, 211, 72, 169, 157, 168, 23, 113, 209, 230, 127, 254, 246, 224, 115, 36, 238, 215, 21, 193, 84, 44, 45, 146, 245, 81, 52, 97, 145, 128, 190, 181, 130, 27, 80, 33, 148, 179, 126, 68, 24, 20, 225, 32, 60, 102, 7, 92, 198, 137, 75, 140, 200, 98, 10, 96, 38, 250, 8, 15, 226, 142, 111, 105, 56, 218, 22, 9, 185, 123, 151, 3, 213, 37, 191, 87, 118, 204, 85, 210, 167, 70, 34, 229, 43, 76, 182, 18, 25, 47, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "12 0.33", "13 0.57", "14 0.42", "15 0.27", "16 -0.14", "18 0.14", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.14", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "4 -0.53", "40 0.36", "47 0.4", "48 0.15", "49 0.15", "5 -0.53", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "56 0.45", "6 -0.66", "7 -0.9", "8 0.3", "9 0.3" } }, { 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 { 1, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "5 6 8 9 10 11 rings", "6 16 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }