PC-Compounds ::= { { id { id cid 10404584 }, 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 }, element { f, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 12, 18, 7, 13, 15, 10, 11, 14, 12, 13, 35, 8, 9, 12, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 33, 34, 16, 36, 37, 38, 39, 40, 17, 41, 42, 18, 43, 44, 19, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48 }, order { single, double, 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, single, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 60241, 10, -4 }, { -46056, 10, -4 }, { 34735, 10, -4 }, { -38304, 10, -4 }, { -13248, 10, -4 }, { -56497, 10, -4 }, { -33968, 10, -4 }, { -32328, 10, -4 }, { -21037, 10, -4 }, { -26099, 10, -4 }, { -1496, 10, -3 }, { -45851, 10, -4 }, { -52867, 10, -4 }, { -6938, 10, -4 }, { -32455, 10, -4 }, { 6542, 10, -4 }, { 16255, 10, -4 }, { 30013, 10, -4 }, { 38084, 10, -4 }, { 36455, 10, -4 }, { 46869, 10, -4 }, { 44006, 10, -4 }, { 5442, 10, -3 }, { 52989, 10, -4 }, { -25777, 10, -4 }, { -41984, 10, -4 }, { -22857, 10, -4 }, { -13499, 10, -4 }, { -33053, 10, -4 }, { -24543, 10, -4 }, { -5413, 10, -4 }, { -21078, 10, -4 }, { -56994, 10, -4 }, { -57065, 10, -4 }, { -65786, 10, -4 }, { -13319, 10, -4 }, { -5285, 10, -4 }, { -21519, 10, -4 }, { -35424, 10, -4 }, { -35595, 10, -4 }, { 5688, 10, -4 }, { 10939, 10, -4 }, { 12065, 10, -4 }, { 1762, 10, -3 }, { 29666, 10, -4 }, { 48043, 10, -4 }, { 42924, 10, -4 }, { 61406, 10, -4 } }, y { { 30245, 10, -4 }, { -12032, 10, -4 }, { -26883, 10, -4 }, { 2029, 10, -3 }, { -13623, 10, -4 }, { 8084, 10, -4 }, { 614, 10, -3 }, { 404, 10, -4 }, { 4315, 10, -4 }, { -13601, 10, -4 }, { -971, 10, -3 }, { -777, 10, -4 }, { 20438, 10, -4 }, { -26792, 10, -4 }, { 29511, 10, -4 }, { -26702, 10, -4 }, { -16459, 10, -4 }, { -16698, 10, -4 }, { -4164, 10, -4 }, { 483, 10, -3 }, { -2043, 10, -4 }, { 16556, 10, -4 }, { 9685, 10, -4 }, { 18986, 10, -4 }, { 6861, 10, -4 }, { -4, 10, -4 }, { 64, 10, -2 }, { 11564, 10, -4 }, { -20889, 10, -4 }, { -16539, 10, -4 }, { -9006, 10, -4 }, { -17022, 10, -4 }, { 20432, 10, -4 }, { 28726, 10, -4 }, { 5944, 10, -4 }, { -34594, 10, -4 }, { -29421, 10, -4 }, { 29255, 10, -4 }, { 39782, 10, -4 }, { 2749, 10, -3 }, { -25603, 10, -4 }, { -36688, 10, -4 }, { -6414, 10, -4 }, { -18399, 10, -4 }, { 3106, 10, -4 }, { -9171, 10, -4 }, { 23784, 10, -4 }, { 11586, 10, -4 } }, z { { 754, 10, -4 }, { 12272, 10, -4 }, { 5374, 10, -4 }, { 1227, 10, -4 }, { -6526, 10, -4 }, { 7017, 10, -4 }, { 656, 10, -4 }, { -13581, 10, -4 }, { 8781, 10, -4 }, { -13615, 10, -4 }, { 7512, 10, -4 }, { 7541, 10, -4 }, { 876, 10, -4 }, { -7426, 10, -4 }, { -8359, 10, -4 }, { -189, 10, -4 }, { -6127, 10, -4 }, { 38, 10, -3 }, { 478, 10, -4 }, { -9819, 10, -4 }, { 10869, 10, -4 }, { -9725, 10, -4 }, { 10964, 10, -4 }, { 668, 10, -4 }, { -19565, 10, -4 }, { -18778, 10, -4 }, { 19407, 10, -4 }, { 542, 10, -3 }, { -927, 10, -3 }, { -24071, 10, -4 }, { 12797, 10, -4 }, { 1293, 10, -3 }, { -9273, 10, -4 }, { 664, 10, -3 }, { 10506, 10, -4 }, { -308, 10, -3 }, { -17948, 10, -4 }, { -794, 10, -3 }, { -5954, 10, -4 }, { -18656, 10, -4 }, { 1067, 10, -3 }, { -1506, 10, -4 }, { -4925, 10, -4 }, { -1683, 10, -3 }, { -18106, 10, -4 }, { 18974, 10, -4 }, { -17758, 10, -4 }, { 19059, 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 "009EC2E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516037, 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 { 40602, 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 { "10498660 4 17704074018939009778", "10670039 82 18337122215392724964", "11720765 8 17773331037235112742", "12422481 6 17749675069484158605", "12596602 18 17458341970123567560", "12633257 1 15936701440307588974", "12760667 363 7997976760432630619", "12788726 201 17983838258352355630", "12892183 10 18113905935541743999", "12925494 130 17975692788740865669", "12978246 48 18410011035451841540", "14251764 38 18194968439390120816", "14251764 75 18272379628632052609", "14848178 5 8142087537582315942", "14950920 106 17385714786297180786", "15188451 53 14056995070265492859", "15342168 16 18412265016939946119", "15475509 8 13470411033507736899", "17349148 13 13551487942576119251", "17810953 82 18410575042241004692", "193927 3 11314307222445140634", "20403669 9 10737281338191831376", "20715895 44 18123181299458568297", "21302155 148 18411984680055319233", "21315764 268 18189894210602612493", "21365058 113 17339302025219763734", "21864079 5 18411978023035657662", "2215653 11 9583228406434968625", "22849339 104 14764047000807255981", "23227448 37 18343020008321930223", "235170 7 15338839785328510788", "23559900 14 17978794502468542427", "245318 6 17969237796333625788", "270888 7 18341612642091569264", "2838139 119 18271238422183848836", "3459 39 18199165409060549448", "345986 75 13118292433905455343", "3472631 163 18131350816891959716", "38570 142 17024899150080570812", "465052 167 7853572422526629744", "474 4 18409448059744382250", "5104073 3 18260836947274081331", "550186 72 18413107290898564413", "56633871 153 12179847216536948921", "57724786 102 18260547840604390502", "633830 44 18342172233175467526", "636775 72 17621032497747533384", "7237137 82 17632003239552125415", "7288768 16 18040998487866988642", "7808743 9 18341047531795971906", "960060 61 12463567387712395970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45995, 10, -2 }, { 1483, 10, -2 }, { 332, 10, -2 }, { 12, 10, -1 }, { 588, 10, -2 }, { 29, 10, -2 }, { -9, 10, -2 }, { 1112, 10, -2 }, { 293, 10, -2 }, { 123, 10, -2 }, { -52, 10, -2 }, { -26, 10, -2 }, { -7, 10, -2 }, { -15, 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 { 970629, 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, 28, 215, 250, 81, 236, 127, 85, 8, 67, 239, 199, 16, 171, 166, 149, 80, 234, 98, 283, 129, 114, 113, 303, 292, 11, 41, 218, 3, 262, 33, 153, 246, 288, 293, 46, 40, 287, 107, 290, 231, 73, 49, 203, 104, 201, 300, 212, 117, 90, 83, 92, 265, 38, 4, 176, 105, 139, 158, 305, 229, 42, 311, 289, 196, 208, 61, 227, 314, 164, 298, 282, 69, 241, 242, 192, 177, 296, 249, 256, 172, 45, 272, 266, 120, 87, 244, 101, 79, 2, 198, 267, 9, 228, 103, 145, 193, 254, 44, 186, 317, 307, 115, 27, 95, 269, 23, 71, 253, 140, 240, 77, 31, 316, 248, 100, 17, 285, 181, 34, 204, 35, 312, 106, 89, 200, 163, 178, 109, 222, 7, 257, 195, 72, 39, 141, 202, 155, 191, 233, 47, 275, 131, 189, 154, 64, 301, 48, 271, 19, 213, 56, 86, 111, 91, 130, 216, 308, 108, 10, 304, 190, 219, 205, 22, 297, 226, 128, 132, 268, 6, 306, 94, 18, 310, 20, 291, 274, 37, 162, 237, 260, 137, 230, 170, 276, 133, 96, 60, 174, 165, 152, 281, 66, 173, 187, 52, 5, 157, 136, 261, 63, 302, 25, 97, 124, 54, 279, 232, 12, 116, 32, 82, 206, 251, 270, 59, 29, 167, 75, 209, 238, 214, 76, 159, 273, 135, 151, 264, 299, 148, 146, 220, 180, 156, 121, 258, 99, 144, 188, 197, 169, 13, 57, 313, 150, 26, 309, 84, 223, 112, 119, 235, 225, 70, 280, 278, 259, 122, 51, 15, 147, 43, 284, 36, 194, 138, 14, 62, 160, 255, 161, 179, 221, 58, 286, 142, 315, 110, 243, 245, 78, 210, 21, 184, 50, 68, 217, 55, 185, 211, 102, 175, 224, 93, 24, 182, 74, 125, 65, 252, 123, 295, 126, 247, 277, 294, 134, 53, 88, 30, 207, 143, 168, 183, 118, 263 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 0.27", "11 0.27", "12 0.57", "13 0.57", "14 0.27", "15 0.27", "17 0.06", "18 0.42", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "3 -0.57", "35 0.37", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.81", "6 -0.73", "7 0.33" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "5 4 6 7 12 13 rings", "6 19 20 21 22 23 24 rings", "6 5 7 8 9 10 11 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 4 } } }