PC-Compounds ::= { { id { id cid 49795178 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 28, 23, 29, 26, 30, 27, 8, 9, 11, 9, 15, 12, 27, 36, 13, 15, 12, 11, 14, 16, 31, 14, 17, 18, 32, 33, 20, 21, 19, 34, 22, 35, 23, 24, 37, 25, 38, 23, 39, 26, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 54311, 10, -4 }, { 53072, 10, -4 }, { -48423, 10, -4 }, { -45387, 10, -4 }, { 257, 10, -3 }, { 6464, 10, -4 }, { -22852, 10, -4 }, { 1617, 10, -3 }, { -2927, 10, -4 }, { -18397, 10, -4 }, { -4948, 10, -4 }, { -17131, 10, -4 }, { 25711, 10, -4 }, { -24496, 10, -4 }, { 1829, 10, -3 }, { -26272, 10, -4 }, { 35538, 10, -4 }, { 25094, 10, -4 }, { 44749, 10, -4 }, { -38352, 10, -4 }, { -21641, 10, -4 }, { 34304, 10, -4 }, { 44131, 10, -4 }, { -45798, 10, -4 }, { -29086, 10, -4 }, { -41164, 10, -4 }, { -36438, 10, -4 }, { 54251, 10, -4 }, { 51754, 10, -4 }, { -43097, 10, -4 }, { 568, 10, -4 }, { -35237, 10, -4 }, { 27729, 10, -4 }, { 35547, 10, -4 }, { 17574, 10, -4 }, { -16712, 10, -4 }, { -42169, 10, -4 }, { -12443, 10, -4 }, { 33236, 10, -4 }, { -55172, 10, -4 }, { -2494, 10, -3 }, { -3864, 10, -3 }, { 62509, 10, -4 }, { 45055, 10, -4 }, { 56214, 10, -4 }, { 53395, 10, -4 }, { 4221, 10, -3 }, { 59656, 10, -4 }, { -50144, 10, -4 }, { -33536, 10, -4 }, { -42415, 10, -4 } }, y { { 5751, 10, -4 }, { 25211, 10, -4 }, { 42871, 10, -4 }, { -35303, 10, -4 }, { -15366, 10, -4 }, { -37328, 10, -4 }, { -41437, 10, -4 }, { -16853, 10, -4 }, { -2814, 10, -3 }, { -4459, 10, -4 }, { -3699, 10, -4 }, { -29056, 10, -4 }, { -6014, 10, -4 }, { -17814, 10, -4 }, { -30405, 10, -4 }, { 7952, 10, -4 }, { -5304, 10, -4 }, { 3751, 10, -4 }, { 5171, 10, -4 }, { 7859, 10, -4 }, { 19779, 10, -4 }, { 14227, 10, -4 }, { 14936, 10, -4 }, { 19591, 10, -4 }, { 31511, 10, -4 }, { 31418, 10, -4 }, { -43601, 10, -4 }, { -4621, 10, -4 }, { 34775, 10, -4 }, { 54597, 10, -4 }, { 56, 10, -2 }, { -17446, 10, -4 }, { -35591, 10, -4 }, { -13135, 10, -4 }, { 3322, 10, -4 }, { -49498, 10, -4 }, { -1086, 10, -4 }, { 2024, 10, -3 }, { 21434, 10, -4 }, { 19476, 10, -4 }, { 40325, 10, -4 }, { -544, 10, -2 }, { -258, 10, -3 }, { -4506, 10, -4 }, { -14421, 10, -4 }, { 30227, 10, -4 }, { 40118, 10, -4 }, { 42222, 10, -4 }, { 62748, 10, -4 }, { 57502, 10, -4 }, { 53489, 10, -4 } }, z { { -1624, 10, -3 }, { 3557, 10, -4 }, { -4684, 10, -4 }, { -25, 10, -4 }, { 2193, 10, -4 }, { 3612, 10, -4 }, { 1834, 10, -4 }, { 3179, 10, -4 }, { 2492, 10, -4 }, { 208, 10, -4 }, { 1064, 10, -4 }, { 1572, 10, -4 }, { 3251, 10, -4 }, { 482, 10, -4 }, { 4043, 10, -4 }, { -1074, 10, -4 }, { -6622, 10, -4 }, { 13192, 10, -4 }, { -6554, 10, -4 }, { -8051, 10, -4 }, { 4692, 10, -4 }, { 13261, 10, -4 }, { 3387, 10, -4 }, { -9262, 10, -4 }, { 3482, 10, -4 }, { -3495, 10, -4 }, { 1022, 10, -4 }, { -26032, 10, -4 }, { 14058, 10, -4 }, { 1456, 10, -4 }, { 565, 10, -4 }, { 116, 10, -4 }, { 4963, 10, -4 }, { -14139, 10, -4 }, { 21039, 10, -4 }, { 2676, 10, -4 }, { -12893, 10, -4 }, { 10462, 10, -4 }, { 21294, 10, -4 }, { -14756, 10, -4 }, { 8255, 10, -4 }, { 1441, 10, -4 }, { -32927, 10, -4 }, { -31982, 10, -4 }, { -21551, 10, -4 }, { 23887, 10, -4 }, { 13475, 10, -4 }, { 12644, 10, -4 }, { -489, 10, -4 }, { -3031, 10, -4 }, { 12331, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D06A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209934, 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 { 50866, 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 { "10439779 11 18339062810445152912", "10498660 4 18410008866582560216", "10670039 82 18261680393241787398", "10937287 8 18337668594987608737", "1100329 8 18121773933339477962", "11059048 146 18198350554326544808", "11059845 2 18120340260950628288", "1200032 147 17899152519907780872", "12107183 9 18118379810401794082", "12788726 201 17900548079251516862", "13617811 41 17975418223933472182", "13878862 14 17612292070994225701", "13944108 23 17255126644807176020", "13965767 371 17968646117538808156", "14114211 80 18122925139156594821", "14790565 3 18195524784411808609", "14848178 96 18194111928659433609", "15198563 99 18267304412492527303", "15439362 3 18122344575858153942", "15513586 35 16880216651700152228", "15961568 22 17474949204667285872", "16087824 20 18409728500894945735", "18681886 176 17691392019838660995", "19302320 297 15894478699639117841", "19427546 62 17976538317856257297", "20567600 9 18194686969098793724", "21033650 10 18115601486204623890", "22393880 68 18412548721574226486", "23559900 14 17835226854018384299", "24771293 8 17552355901025233907", "283562 15 18190735521824464347", "3178227 256 17688882934419796011", "4058900 60 17976834090336400705", "46194498 28 17844265127735967622", "469060 322 18192722365195005955", "474 4 17977380534862066857", "5252454 2 18188210888470636812", "5895379 119 18044665424145111684", "6523845 18 18124064297473927736", "653340 110 18338231686453573640", "7808743 9 18334861619121981004", "9849439 229 18267006293922029929", "9981440 41 18336536170814499731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 1244, 10, -2 }, { 696, 10, -2 }, { 124, 10, -2 }, { 726, 10, -2 }, { 4, 10, -1 }, { -58, 10, -2 }, { 1282, 10, -2 }, { -347, 10, -2 }, { -1047, 10, -2 }, { 129, 10, -2 }, { 226, 10, -2 }, { 41, 10, -2 }, { 185, 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 { 1278813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 8, 14, 16, 12, 11, 7, 9, 5, 18, 2, 21, 6, 4, 10, 17, 1, 20, 15, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.03", "11 -0.18", "12 0.15", "13 0.05", "14 -0.15", "15 0.08", "16 0.03", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 0.57", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.06", "5 0.33", "6 -0.57", "7 -0.54", "8 -0.2", "9 0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 9 cation", "5 5 6 8 9 15 rings", "6 13 17 18 19 22 23 rings", "6 16 20 21 24 25 26 rings", "6 5 9 10 11 12 14 rings" } } }, count { heavy-atom 30, 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 2 } } }