PC-Compounds ::= { { id { id cid 3261 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 6, 9, 14, 8, 10, 5, 9, 14, 7, 12, 8, 13, 11, 10, 22, 23, 17, 18, 15, 24, 16, 25, 26, 16, 27, 19, 28, 20, 29, 21, 30, 21, 31, 32 }, order { single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -9872, 10, -4 }, { 23389, 10, -4 }, { -4, 10, -3 }, { 3251, 10, -3 }, { 39651, 10, -4 }, { 14885, 10, -4 }, { 1847, 10, -4 }, { -5166, 10, -4 }, { 22987, 10, -4 }, { 13675, 10, -4 }, { -19267, 10, -4 }, { 19821, 10, -4 }, { -5637, 10, -4 }, { 34284, 10, -4 }, { 12137, 10, -4 }, { -498, 10, -4 }, { -23475, 10, -4 }, { -27971, 10, -4 }, { -36644, 10, -4 }, { -4114, 10, -3 }, { -45475, 10, -4 }, { 15765, 10, -4 }, { 15164, 10, -4 }, { 29803, 10, -4 }, { -15571, 10, -4 }, { 3768, 10, -3 }, { 16241, 10, -4 }, { -16795, 10, -4 }, { -24857, 10, -4 }, { -39997, 10, -4 }, { -48026, 10, -4 }, { -55724, 10, -4 } }, y { { 44647, 10, -4 }, { -3473, 10, -4 }, { -17543, 10, -4 }, { -23332, 10, -4 }, { -16664, 10, -4 }, { 7672, 10, -4 }, { 6343, 10, -4 }, { -6829, 10, -4 }, { -1529, 10, -3 }, { -17555, 10, -4 }, { -7951, 10, -4 }, { 20417, 10, -4 }, { 17945, 10, -4 }, { -4755, 10, -4 }, { 31796, 10, -4 }, { 30577, 10, -4 }, { -231, 10, -4 }, { -16703, 10, -4 }, { -128, 10, -3 }, { -17753, 10, -4 }, { -1004, 10, -3 }, { -27329, 10, -4 }, { -10165, 10, -4 }, { 21862, 10, -4 }, { 17216, 10, -4 }, { 2885, 10, -4 }, { 41573, 10, -4 }, { 6372, 10, -4 }, { -22739, 10, -4 }, { 465, 10, -3 }, { -24561, 10, -4 }, { -10871, 10, -4 } }, z { { 6744, 10, -4 }, { -3114, 10, -4 }, { 10485, 10, -4 }, { -294, 10, -4 }, { -9949, 10, -4 }, { -1396, 10, -4 }, { 3772, 10, -4 }, { 5451, 10, -4 }, { 3936, 10, -4 }, { 152, 10, -2 }, { 662, 10, -4 }, { -4627, 10, -4 }, { 6432, 10, -4 }, { -11334, 10, -4 }, { -2151, 10, -4 }, { 3519, 10, -4 }, { -1008, 10, -3 }, { 7014, 10, -4 }, { -14556, 10, -4 }, { 2535, 10, -4 }, { -8249, 10, -4 }, { 19691, 10, -4 }, { 23166, 10, -4 }, { -8669, 10, -4 }, { 10824, 10, -4 }, { -18186, 10, -4 }, { -4552, 10, -4 }, { -15528, 10, -4 }, { 15492, 10, -4 }, { -23016, 10, -4 }, { 7456, 10, -4 }, { -11747, 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 "00000CBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759109, 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 { 38094, 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 { "10165383 225 17109626583455464057", "104564 63 18196652887087786609", "10906281 52 18192444167426300880", "1100329 8 18267305322646493321", "116883 192 18198909110628122765", "12035759 4 17973158426837362156", "12553582 1 18337678516088035539", "12623949 98 17690874523645854751", "12707595 3 18409161134438290279", "12730499 353 17904205081164860555", "12788726 201 18123464978090800265", "13134695 92 18342450491184184837", "13140716 1 18339921524240874513", "13533116 47 18196372748753604183", "13911987 19 18046087083920625276", "14790565 3 17618789054821626957", "14866123 147 17691124838312235243", "15230672 131 17183060783754639036", "16752209 62 18051400782550838685", "16945 1 18335424551758311698", "1813 80 18060153023846477487", "18186145 218 18260265282863566699", "18981168 100 16807537735129724255", "20600515 1 18119777323206810291", "20645477 70 18267577082580812207", "20671657 53 18413393133033932959", "21029758 11 18409732884926958954", "21041028 32 18412272722596461137", "21524375 3 17326603103878260216", "22112679 90 18058468559253304817", "221357 26 18408315597665101327", "221490 88 18191311683007506787", "22620623 9 17842011991723398414", "23114952 82 18116152349360854581", "23402539 116 18340491050100533414", "23419403 2 17611696316222488864", "23526113 38 18190747629125586787", "23557571 272 18196632026716538474", "23558518 356 18263377897445347544", "238 59 17762309798216918495", "25 1 18049160274137953637", "266924 87 18338524131183576988", "2748010 2 16894564350697511024", "3071541 250 18411703213853185489", "3323516 105 18189055455177127479", "3524813 1 17968370255635856959", "5262128 65 18342472434119352486", "6438718 38 17843397376284958909", "6442390 28 16969991948248904419", "7164475 11 18194402187018136694", "7364860 26 18267018551678901897", "7471813 234 18342446054298085247", "81228 2 18123458389289176089", "9709674 26 18118682360324550515", "9981440 41 14350620891940705838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41412, 10, -2 }, { 658, 10, -2 }, { 416, 10, -2 }, { 118, 10, -2 }, { 449, 10, -2 }, { 555, 10, -2 }, { 6, 10, -2 }, { -533, 10, -2 }, { 272, 10, -2 }, { -172, 10, -2 }, { -113, 10, -2 }, { 15, 10, -2 }, { -3, 10, -1 }, { 14, 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 { 920474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2209, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.43", "11 0.09", "12 -0.15", "13 -0.15", "14 0.04", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.7", "30 0.15", "31 0.15", "32 0.15", "4 -0.34", "5 -0.34", "6 -0.02", "7 0.09", "8 0.28", "9 0.01" } }, { 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 { 12, 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 3 acceptor", "3 2 4 9 cation", "3 2 5 14 cation", "5 2 4 5 9 14 rings", "6 11 17 18 19 20 21 rings", "6 6 7 12 13 15 16 rings", "7 2 3 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }