PC-Compounds ::= { { id { id cid 19800 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 8, 36, 3, 4, 8, 14, 5, 15, 16, 7, 17, 18, 6, 19, 20, 9, 21, 22, 10, 23, 24, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 37, 38, 39 }, order { 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, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 8, below 14, 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 }, conformers { { x { { -11118, 10, -4 }, { -8734, 10, -4 }, { -2351, 10, -4 }, { -24043, 10, -4 }, { 12909, 10, -4 }, { 20453, 10, -4 }, { -28028, 10, -4 }, { -5847, 10, -4 }, { 35674, 10, -4 }, { -43199, 10, -4 }, { 43241, 10, -4 }, { -4725, 10, -3 }, { 58294, 10, -4 }, { -4692, 10, -4 }, { -4693, 10, -4 }, { -6845, 10, -4 }, { -28298, 10, -4 }, { -28632, 10, -4 }, { 15902, 10, -4 }, { 15915, 10, -4 }, { 17159, 10, -4 }, { 1795, 10, -3 }, { -23133, 10, -4 }, { -24763, 10, -4 }, { -10332, 10, -4 }, { 4892, 10, -4 }, { 38301, 10, -4 }, { 38952, 10, -4 }, { -4678, 10, -3 }, { -48117, 10, -4 }, { 40415, 10, -4 }, { 40465, 10, -4 }, { -58123, 10, -4 }, { -44126, 10, -4 }, { -42727, 10, -4 }, { -6986, 10, -4 }, { 63523, 10, -4 }, { 6149, 10, -3 }, { 61399, 10, -4 } }, y { { 30017, 10, -4 }, { 8396, 10, -4 }, { 727, 10, -4 }, { 611, 10, -3 }, { 1793, 10, -4 }, { -4088, 10, -4 }, { -8618, 10, -4 }, { 23498, 10, -4 }, { -3919, 10, -4 }, { -10149, 10, -4 }, { -10052, 10, -4 }, { -24761, 10, -4 }, { -8953, 10, -4 }, { 4456, 10, -4 }, { -9942, 10, -4 }, { 4258, 10, -4 }, { 11655, 10, -4 }, { 10227, 10, -4 }, { -3637, 10, -4 }, { 12204, 10, -4 }, { -14424, 10, -4 }, { 1525, 10, -4 }, { -12944, 10, -4 }, { -14342, 10, -4 }, { 28062, 10, -4 }, { 25538, 10, -4 }, { -9339, 10, -4 }, { 6456, 10, -4 }, { -4745, 10, -4 }, { -5709, 10, -4 }, { -4951, 10, -4 }, { -20596, 10, -4 }, { -25621, 10, -4 }, { -30383, 10, -4 }, { -29431, 10, -4 }, { 25978, 10, -4 }, { -13415, 10, -4 }, { -14183, 10, -4 }, { 1515, 10, -4 } }, z { { -10429, 10, -4 }, { 539, 10, -4 }, { 1235, 10, -3 }, { 67, 10, -4 }, { 1366, 10, -3 }, { 1708, 10, -4 }, { -1361, 10, -4 }, { 104, 10, -3 }, { 3462, 10, -4 }, { -2595, 10, -4 }, { -8326, 10, -4 }, { -3697, 10, -4 }, { -642, 10, -3 }, { -8872, 10, -4 }, { 1161, 10, -3 }, { 21721, 10, -4 }, { -8389, 10, -4 }, { 9148, 10, -4 }, { 22715, 10, -4 }, { 15245, 10, -4 }, { 81, 10, -4 }, { -7366, 10, -4 }, { -10167, 10, -4 }, { 7379, 10, -4 }, { 9925, 10, -4 }, { 1253, 10, -4 }, { 12632, 10, -4 }, { 4878, 10, -4 }, { -11434, 10, -4 }, { 614, 10, -3 }, { -17606, 10, -4 }, { -9434, 10, -4 }, { -4601, 10, -4 }, { 5161, 10, -4 }, { -12505, 10, -4 }, { -1825, 10, -3 }, { -14937, 10, -4 }, { 2651, 10, -4 }, { -5632, 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 "00004D5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 50995, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12841375 25 18410290350254551047", "12916754 54 18272375244066074208", "14123255 352 11097850800295847335", "14178000 29 18340766065340494175", "14350574 20 17775289361653704674", "15501527 24 17895197722827524462", "187816 3 17749111097016965699", "20112054 13 9583524217464042819", "20300324 65 18260834752719768196", "20374829 77 18413103965934474931", "20388580 30 18265615557968010829", "20621476 21 17560817519427656030", "20645477 70 17902212744963710063", "20671657 53 18337673135021209205", "20724930 31 17775286075576552786", "20871998 22 18339913939576432417", "20871999 31 18259978258883873447", "21061003 4 16845283921770890416", "21426921 1 18337954463668715268", "23402539 116 18041284283532812682", "23557571 272 18342460283630563172", "23590187 135 18131630080541163894", "2838139 119 13190332504593119422", "2916195 48 11025796509335625063", "3268164 11 18041279864175125652", "328317 168 14056719058334351170", "56616090 284 18186805802594097474", "58807428 26 11599734977596058181", "603831 33 17895470328485714250", "621550 5 18060416923880466160", "7364860 26 17979066416942530065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 1067, 10, -2 }, { 243, 10, -2 }, { 105, 10, -2 }, { 778, 10, -2 }, { 138, 10, -2 }, { 19, 10, -2 }, { -98, 10, -1 }, { -322, 10, -2 }, { -274, 10, -2 }, { -88, 10, -2 }, { 42, 10, -2 }, { 2, 10, -1 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 466435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1703, 10, -1 } } } } }, 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, 237, 28, 133, 100, 204, 306, 312, 158, 124, 52, 231, 179, 263, 147, 7, 250, 6, 324, 61, 295, 319, 311, 273, 241, 264, 297, 216, 55, 201, 172, 278, 11, 248, 308, 315, 32, 142, 25, 260, 304, 170, 296, 191, 171, 253, 307, 224, 245, 190, 292, 60, 265, 266, 107, 174, 69, 87, 318, 274, 244, 282, 49, 35, 184, 206, 105, 91, 259, 283, 208, 2, 145, 93, 281, 284, 299, 139, 196, 23, 19, 309, 98, 15, 240, 176, 119, 277, 175, 287, 96, 99, 47, 129, 44, 134, 275, 305, 89, 65, 84, 210, 157, 193, 298, 317, 72, 20, 223, 243, 180, 159, 146, 137, 279, 102, 247, 10, 313, 314, 5, 88, 38, 112, 90, 192, 178, 255, 301, 75, 165, 276, 290, 168, 167, 8, 233, 143, 320, 323, 85, 148, 182, 310, 94, 144, 9, 246, 57, 33, 181, 272, 108, 261, 161, 53, 164, 322, 187, 125, 71, 58, 242, 257, 236, 86, 151, 127, 300, 4, 220, 291, 136, 116, 303, 209, 43, 163, 149, 269, 205, 228, 111, 152, 81, 286, 46, 185, 26, 153, 135, 288, 302, 270, 128, 39, 213, 22, 117, 212, 67, 316, 126, 80, 97, 239, 199, 59, 115, 140, 118, 211, 262, 203, 37, 254, 131, 54, 123, 101, 95, 79, 40, 74, 12, 166, 186, 120, 293, 73, 63, 76, 285, 77, 222, 14, 214, 16, 268, 294, 189, 321, 219, 156, 195, 17, 197, 70, 183, 249, 82, 267, 13, 24, 103, 83, 177, 202, 27, 207, 36, 289, 169, 229, 34, 154, 21, 92, 258, 256, 3, 138, 160, 50, 62, 162, 251, 226, 221, 45, 78, 51, 18, 217, 122, 121, 218, 173, 227, 114, 150, 252, 29, 113, 215, 280, 64, 68, 132, 188, 230, 238, 200, 66, 30, 41, 194, 155, 235, 31, 106, 271, 232, 234, 198, 109, 110, 56, 104, 130, 48, 42, 141, 225 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "36 0.4", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 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 { "4", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 } } }