PC-Compounds ::= { { id { id cid 69818478 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 22 }, aid2 { 7, 9, 12, 35, 12, 21, 22, 21, 7, 8, 23, 24, 12, 25, 10, 11, 13, 14, 15, 26, 16, 27, 17, 28, 19, 29, 18, 30, 18, 31, 20, 21, 32, 20, 33, 34, 36, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 12, below 25, 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 }, conformers { { x { { 11882, 10, -4 }, { 45056, 10, -4 }, { 34222, 10, -4 }, { -33585, 10, -4 }, { -46782, 10, -4 }, { 2658, 10, -3 }, { 22826, 10, -4 }, { 17296, 10, -4 }, { 578, 10, -4 }, { 20244, 10, -4 }, { 5773, 10, -4 }, { 34367, 10, -4 }, { -1147, 10, -3 }, { 1043, 10, -4 }, { 11667, 10, -4 }, { -2804, 10, -4 }, { -23053, 10, -4 }, { 142, 10, -4 }, { -1054, 10, -3 }, { -22588, 10, -4 }, { -35616, 10, -4 }, { -45238, 10, -4 }, { 26402, 10, -4 }, { 36844, 10, -4 }, { 20438, 10, -4 }, { 29179, 10, -4 }, { 3466, 10, -4 }, { -11742, 10, -4 }, { 10328, 10, -4 }, { 13957, 10, -4 }, { -11762, 10, -4 }, { -6536, 10, -4 }, { -1018, 10, -3 }, { -31514, 10, -4 }, { 52471, 10, -4 }, { -41995, 10, -4 }, { -50683, 10, -4 }, { -51651, 10, -4 } }, y { { 11625, 10, -4 }, { 12692, 10, -4 }, { 26212, 10, -4 }, { -7515, 10, -4 }, { 10422, 10, -4 }, { -7277, 10, -4 }, { 6511, 10, -4 }, { -18076, 10, -4 }, { 14877, 10, -4 }, { -24869, 10, -4 }, { -2126, 10, -3 }, { 16216, 10, -4 }, { 8517, 10, -4 }, { 24577, 10, -4 }, { -34845, 10, -4 }, { -31237, 10, -4 }, { 11856, 10, -4 }, { -38027, 10, -4 }, { 27914, 10, -4 }, { 21556, 10, -4 }, { 5227, 10, -4 }, { -15095, 10, -4 }, { -7207, 10, -4 }, { -9996, 10, -4 }, { 5948, 10, -4 }, { -22461, 10, -4 }, { -16184, 10, -4 }, { 1263, 10, -4 }, { 2969, 10, -3 }, { -40129, 10, -4 }, { -33734, 10, -4 }, { -45795, 10, -4 }, { 35476, 10, -4 }, { 24259, 10, -4 }, { 19043, 10, -4 }, { -24965, 10, -4 }, { -10178, 10, -4 }, { -1632, 10, -3 } }, z { { -9185, 10, -4 }, { 4493, 10, -4 }, { -10175, 10, -4 }, { -5988, 10, -4 }, { -156, 10, -4 }, { -7066, 10, -4 }, { -1591, 10, -4 }, { -2048, 10, -4 }, { -2337, 10, -4 }, { 9774, 10, -4 }, { -9234, 10, -4 }, { -3114, 10, -4 }, { -5332, 10, -4 }, { 7677, 10, -4 }, { 14411, 10, -4 }, { -4597, 10, -4 }, { 1686, 10, -4 }, { 7226, 10, -4 }, { 14699, 10, -4 }, { 11701, 10, -4 }, { -1436, 10, -4 }, { -941, 10, -3 }, { -18048, 10, -4 }, { -4293, 10, -4 }, { 9121, 10, -4 }, { 15471, 10, -4 }, { -18557, 10, -4 }, { -13407, 10, -4 }, { 10066, 10, -4 }, { 23618, 10, -4 }, { -10209, 10, -4 }, { 10834, 10, -4 }, { 22486, 10, -4 }, { 17283, 10, -4 }, { 3542, 10, -4 }, { -12812, 10, -4 }, { -17524, 10, -4 }, { -632, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429586E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64797, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35589, 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 { "10090160 65 18408320007995439213", "104564 63 17688885550049077964", "108634 29 18196664118601638334", "1100329 8 18195240255322746064", "11578080 2 17389951049859139532", "12156800 1 17762587961383818114", "12507560 14 16754381510034566000", "12553582 1 17472990497247069222", "12788726 201 17758967313186464162", "13032168 30 18130515218309706881", "13052359 8 18118968237626226728", "13083527 12 18118104884385045698", "13140716 1 18339649918903421762", "13402501 40 17902518426086210771", "14178342 30 17909259187966822840", "14787075 74 18198902702531791853", "14931854 50 18268423702149438807", "17138139 8 17984967448451014455", "20442098 301 17693100656306613531", "21421861 104 18195821660887756217", "22393880 68 18338802191132942117", "22445834 79 17907593431771442152", "2255824 54 18192447276887222772", "23419403 2 16769300199475290738", "23559900 14 17270325267268177853", "238 59 18191324709574165914", "3052486 1 17977085075139635314", "34934 24 18059855052380573541", "352729 6 18123485018577073452", "3797600 57 17988917843009923762", "392239 28 18129644349334447290", "4409770 3 17758973892918183958", "5171179 24 16836283603333897552", "5486654 2 18341053024922402788", "6287921 2 18055345843156753402", "6438718 38 17697900394013777142", "6992083 37 17115796514144365433", "7097593 13 17620484510383179896", "81228 2 17977113675764715252", "90316 7 16895677563291930371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 676, 10, -2 }, { 482, 10, -2 }, { 12, 10, -1 }, { 443, 10, -2 }, { 29, 10, -1 }, { 26, 10, -2 }, { -184, 10, -2 }, { -11, 10, -1 }, { -215, 10, -2 }, { 135, 10, -2 }, { -5, 10, -2 }, { 12, 10, -2 }, { -188, 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 { 898907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 62, 77, 215, 301, 263, 61, 243, 165, 260, 264, 13, 102, 205, 236, 334, 78, 228, 316, 135, 96, 75, 183, 171, 235, 104, 33, 209, 338, 122, 69, 282, 227, 307, 4, 68, 325, 226, 297, 300, 72, 141, 180, 306, 333, 49, 244, 129, 238, 231, 327, 53, 208, 184, 64, 283, 259, 289, 247, 213, 124, 167, 35, 164, 86, 296, 272, 22, 54, 93, 145, 133, 216, 324, 234, 5, 24, 40, 268, 311, 194, 326, 196, 271, 157, 80, 295, 36, 109, 85, 76, 187, 73, 203, 239, 34, 290, 139, 221, 168, 51, 29, 90, 71, 175, 60, 265, 43, 275, 38, 120, 18, 291, 50, 246, 140, 257, 254, 237, 6, 130, 206, 91, 108, 232, 55, 39, 174, 176, 178, 302, 52, 148, 63, 331, 2, 56, 149, 158, 179, 225, 223, 287, 159, 230, 134, 82, 66, 256, 10, 240, 172, 106, 251, 132, 253, 182, 45, 166, 57, 92, 336, 103, 114, 117, 155, 249, 41, 70, 137, 107, 173, 25, 329, 266, 26, 89, 305, 37, 67, 304, 128, 121, 31, 47, 277, 138, 21, 163, 207, 278, 202, 3, 317, 97, 27, 279, 303, 161, 224, 315, 160, 328, 298, 12, 32, 192, 150, 280, 322, 115, 118, 20, 147, 201, 190, 276, 330, 84, 255, 170, 15, 95, 294, 318, 105, 313, 44, 335, 125, 185, 46, 212, 152, 126, 267, 188, 156, 181, 113, 99, 323, 193, 245, 270, 218, 219, 74, 7, 288, 320, 261, 88, 204, 258, 189, 199, 81, 211, 144, 131, 101, 151, 48, 220, 273, 83, 100, 262, 200, 197, 332, 319, 98, 191, 19, 110, 248, 153, 274, 123, 250, 312, 252, 79, 17, 299, 111, 9, 210, 30, 198, 59, 241, 186, 177, 146, 8, 142, 116, 293, 217, 58, 94, 314, 112, 281, 242, 87, 127, 292, 214, 309, 136, 65, 143, 222, 162, 16, 233, 14, 169, 42, 310, 308, 119, 195, 11, 154, 28, 229, 285, 284, 337, 286, 269, 321 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.63", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.43", "5 -0.57", "6 0.14", "7 0.34", "8 -0.14", "9 0.08" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 2 3 12 anion", "6 8 10 11 15 16 18 rings", "6 9 13 14 17 19 20 rings" } } }, count { heavy-atom 22, 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 1 } } }