PC-Compounds ::= { { id { id cid 3202507 }, 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 }, element { s, s, f, 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, c, 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, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 23, 24, 30, 25, 13, 17, 8, 13, 40, 14, 16, 17, 9, 10, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 41, 18, 20, 21, 19, 22, 42, 24, 43, 44, 25, 45, 26, 46, 23, 47, 48, 28, 27, 27, 49, 50, 29, 51, 30, 52, 53 }, order { single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 7, top 13, bottom 15, below 41, parity any, 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 }, conformers { { x { { 12441, 10, -4 }, { -4987, 10, -3 }, { 20916, 10, -4 }, { 4676, 10, -4 }, { -29653, 10, -4 }, { 16119, 10, -4 }, { -717, 10, -3 }, { 22119, 10, -4 }, { 24892, 10, -4 }, { 35986, 10, -4 }, { 38093, 10, -4 }, { 45396, 10, -4 }, { 777, 10, -3 }, { 243, 10, -3 }, { 13764, 10, -4 }, { -2446, 10, -4 }, { -21097, 10, -4 }, { 25739, 10, -4 }, { -25161, 10, -4 }, { 718, 10, -3 }, { -7575, 10, -4 }, { 33935, 10, -4 }, { 27914, 10, -4 }, { -39902, 10, -4 }, { 11676, 10, -4 }, { -3081, 10, -4 }, { 6545, 10, -4 }, { -47024, 10, -4 }, { -60847, 10, -4 }, { -63764, 10, -4 }, { 15452, 10, -4 }, { 16898, 10, -4 }, { 26213, 10, -4 }, { 3868, 10, -3 }, { 36743, 10, -4 }, { 36233, 10, -4 }, { 43986, 10, -4 }, { 5496, 10, -3 }, { 47542, 10, -4 }, { 18352, 10, -4 }, { -217, 10, -3 }, { 28839, 10, -4 }, { -19588, 10, -4 }, { -22749, 10, -4 }, { 11274, 10, -4 }, { -15018, 10, -4 }, { 43774, 10, -4 }, { 31867, 10, -4 }, { -7059, 10, -4 }, { 10052, 10, -4 }, { -42582, 10, -4 }, { -68272, 10, -4 }, { -73388, 10, -4 } }, y { { -7622, 10, -4 }, { 16733, 10, -4 }, { -35855, 10, -4 }, { 8853, 10, -4 }, { -11523, 10, -4 }, { 21448, 10, -4 }, { -6551, 10, -4 }, { 30721, 10, -4 }, { 44202, 10, -4 }, { 26187, 10, -4 }, { 42236, 10, -4 }, { 30952, 10, -4 }, { 11132, 10, -4 }, { 3028, 10, -4 }, { -4053, 10, -4 }, { -19947, 10, -4 }, { -3635, 10, -4 }, { -8362, 10, -4 }, { 1042, 10, -3 }, { -21549, 10, -4 }, { -31111, 10, -4 }, { -14676, 10, -4 }, { -14953, 10, -4 }, { 12759, 10, -4 }, { -34317, 10, -4 }, { -4388, 10, -3 }, { -45482, 10, -4 }, { 12165, 10, -4 }, { 15009, 10, -4 }, { 17669, 10, -4 }, { 31831, 10, -4 }, { 47523, 10, -4 }, { 51861, 10, -4 }, { 31191, 10, -4 }, { 1539, 10, -3 }, { 39334, 10, -4 }, { 51458, 10, -4 }, { 34315, 10, -4 }, { 22786, 10, -4 }, { 22393, 10, -4 }, { 10088, 10, -4 }, { -6933, 10, -4 }, { 17835, 10, -4 }, { 11627, 10, -4 }, { -13267, 10, -4 }, { -30008, 10, -4 }, { -18749, 10, -4 }, { -19096, 10, -4 }, { -52571, 10, -4 }, { -55421, 10, -4 }, { 985, 10, -3 }, { 15109, 10, -4 }, { 20119, 10, -4 } }, z { { -29957, 10, -4 }, { -15422, 10, -4 }, { 25004, 10, -4 }, { 17146, 10, -4 }, { 4228, 10, -4 }, { 1366, 10, -4 }, { -142, 10, -3 }, { 10639, 10, -4 }, { 4109, 10, -4 }, { 15044, 10, -4 }, { -3295, 10, -4 }, { 3992, 10, -4 }, { 5466, 10, -4 }, { -6261, 10, -4 }, { -13261, 10, -4 }, { 2101, 10, -4 }, { 125, 10, -4 }, { -7987, 10, -4 }, { -426, 10, -3 }, { 12067, 10, -4 }, { -4502, 10, -4 }, { -17783, 10, -4 }, { -30169, 10, -4 }, { -2078, 10, -4 }, { 15432, 10, -4 }, { -1137, 10, -4 }, { 8829, 10, -4 }, { 9698, 10, -4 }, { 7741, 10, -4 }, { -5457, 10, -4 }, { 19258, 10, -4 }, { -259, 10, -3 }, { 11852, 10, -4 }, { 24428, 10, -4 }, { 1668, 10, -3 }, { -13702, 10, -4 }, { -3481, 10, -4 }, { 8127, 10, -4 }, { -2999, 10, -4 }, { -85, 10, -2 }, { -13237, 10, -4 }, { 2282, 10, -4 }, { 1559, 10, -4 }, { -14874, 10, -4 }, { 17688, 10, -4 }, { -12345, 10, -4 }, { -15855, 10, -4 }, { -39336, 10, -4 }, { -6292, 10, -4 }, { 11446, 10, -4 }, { 19296, 10, -4 }, { 15614, 10, -4 }, { -9723, 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 "0030DDCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852774, 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 { 35523, 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 { "10305334 12 18193533757969247906", "107951 10 18265893755916426816", "10930396 42 18196635330306388794", "10985338 1 18125410104724123271", "11297750 10 17691449533735152806", "11421498 54 17832729888322345766", "11578080 2 18118989081097629900", "11763715 3 17474680451062017738", "12107183 9 18263343937239471008", "12293681 160 18049474511589389998", "12597179 24 18271245040153913516", "12788726 201 17908454388964640062", "13009979 54 17326339822536301363", "13134695 92 17903900177041284527", "13140716 1 18409732876426721233", "13149001 5 18126035795153407510", "144659 178 16896510993259220060", "14713325 29 17764312043055852520", "14955137 171 18193272988149565291", "15439362 3 18341898523752932508", "15664445 248 18056769723525356294", "15775530 1 18053404354692975758", "17980427 26 18338783572476178727", "23558518 356 18194398029236573799", "23559900 14 17917713478516435140", "3178227 256 18337119964233613257", "376196 1 18057878237383894872", "44802255 64 16523066589313143734", "550186 7 17762903568586669276", "57527452 28 17677908833717928866", "57527573 199 17615128123387474619", "6669772 16 18411980269398212964", "9841814 1 18198056976485031729", "9981440 41 17700689829343634000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59611, 10, -2 }, { 959, 10, -2 }, { 638, 10, -2 }, { 218, 10, -2 }, { 1781, 10, -2 }, { 154, 10, -2 }, { -119, 10, -2 }, { -1207, 10, -2 }, { -101, 10, -2 }, { -721, 10, -2 }, { 283, 10, -2 }, { -186, 10, -2 }, { 143, 10, -2 }, { 139, 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 { 1259054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3349, 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, 231, 249, 268, 250, 201, 159, 264, 205, 35, 130, 103, 113, 208, 200, 101, 48, 180, 257, 157, 255, 96, 120, 163, 287, 194, 261, 95, 235, 80, 186, 280, 153, 193, 285, 275, 295, 226, 243, 265, 121, 107, 10, 147, 206, 136, 278, 240, 43, 239, 30, 123, 124, 289, 258, 139, 53, 85, 148, 213, 77, 2, 209, 167, 8, 251, 93, 116, 189, 33, 68, 170, 74, 281, 252, 269, 168, 100, 276, 82, 132, 12, 203, 26, 140, 266, 237, 13, 174, 229, 204, 212, 171, 142, 149, 270, 89, 198, 60, 20, 164, 37, 135, 14, 214, 32, 156, 143, 128, 84, 190, 16, 161, 234, 216, 296, 138, 24, 274, 253, 38, 246, 97, 34, 248, 31, 57, 236, 260, 54, 134, 220, 114, 112, 256, 90, 102, 91, 150, 162, 152, 294, 122, 117, 232, 271, 115, 244, 187, 125, 262, 92, 165, 175, 22, 158, 284, 195, 104, 242, 197, 127, 47, 39, 290, 279, 155, 210, 41, 83, 111, 7, 66, 230, 87, 286, 110, 99, 228, 79, 183, 72, 202, 293, 27, 177, 19, 18, 49, 11, 131, 288, 173, 182, 29, 192, 223, 105, 291, 218, 225, 9, 154, 118, 106, 67, 227, 17, 98, 81, 144, 76, 176, 94, 145, 55, 64, 119, 221, 62, 63, 6, 70, 160, 126, 56, 141, 273, 272, 184, 247, 15, 196, 241, 28, 199, 211, 58, 88, 69, 51, 263, 277, 109, 25, 65, 217, 42, 191, 137, 59, 259, 21, 5, 151, 178, 52, 166, 233, 179, 45, 3, 4, 181, 207, 224, 73, 50, 146, 169, 108, 133, 86, 129, 222, 61, 71, 245, 36, 292, 23, 78, 215, 219, 44, 267, 283, 172, 46, 40, 254, 238, 75, 188, 185, 282 } } } } }, 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 -0.08", "13 0.57", "14 0.54", "15 -0.14", "16 0.12", "17 0.57", "18 -0.15", "19 0.24", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.14", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.11", "4 -0.57", "40 0.37", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.48", "8 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 15 18 22 23 rings", "5 2 24 28 29 30 rings", "5 8 9 10 11 12 rings", "6 16 20 21 25 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }