PC-Compounds ::= { { id { id cid 2310016 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 19, 18, 21, 6, 7, 8, 18, 22, 26, 10, 12, 11, 13, 15, 16, 10, 11, 14, 29, 30, 31, 32, 33, 34, 35, 36, 18, 26, 19, 37, 20, 38, 19, 20, 23, 39, 22, 24, 25, 40, 41, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62266, 10, -4 }, { -35245, 10, -4 }, { 2009, 10, -3 }, { -35852, 10, -4 }, { -23585, 10, -4 }, { 9331, 10, -4 }, { 17391, 10, -4 }, { 33347, 10, -4 }, { -638, 10, -3 }, { -3515, 10, -4 }, { 4723, 10, -4 }, { 12308, 10, -4 }, { 28882, 10, -4 }, { -19047, 10, -4 }, { 40556, 10, -4 }, { 39397, 10, -4 }, { 59717, 10, -4 }, { -29884, 10, -4 }, { 53717, 10, -4 }, { 52558, 10, -4 }, { -46992, 10, -4 }, { -45788, 10, -4 }, { 73789, 10, -4 }, { -56583, 10, -4 }, { -54503, 10, -4 }, { -21539, 10, -4 }, { -65084, 10, -4 }, { -64074, 10, -4 }, { -1142, 10, -3 }, { 3066, 10, -4 }, { 17536, 10, -4 }, { 18408, 10, -4 }, { 3166, 10, -4 }, { 25441, 10, -4 }, { 35518, 10, -4 }, { 34664, 10, -4 }, { 35847, 10, -4 }, { 33926, 10, -4 }, { 57067, 10, -4 }, { 76871, 10, -4 }, { 74849, 10, -4 }, { 80724, 10, -4 }, { -57429, 10, -4 }, { -53802, 10, -4 }, { -72578, 10, -4 }, { -70772, 10, -4 } }, y { { 11587, 10, -4 }, { -1833, 10, -4 }, { -3091, 10, -4 }, { -2638, 10, -4 }, { -42153, 10, -4 }, { 6192, 10, -4 }, { -17042, 10, -4 }, { 1506, 10, -4 }, { -12271, 10, -4 }, { 2025, 10, -4 }, { -21724, 10, -4 }, { 20968, 10, -4 }, { -26798, 10, -4 }, { -16672, 10, -4 }, { 4027, 10, -4 }, { 3585, 10, -4 }, { 10654, 10, -4 }, { -7269, 10, -4 }, { 8592, 10, -4 }, { 8149, 10, -4 }, { 7949, 10, -4 }, { 6188, 10, -4 }, { 15545, 10, -4 }, { 16561, 10, -4 }, { 1331, 10, -3 }, { -30734, 10, -4 }, { 23489, 10, -4 }, { 219, 10, -2 }, { 9436, 10, -4 }, { -32431, 10, -4 }, { 23647, 10, -4 }, { 23976, 10, -4 }, { 27002, 10, -4 }, { -37196, 10, -4 }, { -25354, 10, -4 }, { -25691, 10, -4 }, { 241, 10, -3 }, { 1672, 10, -4 }, { 9699, 10, -4 }, { 16589, 10, -4 }, { 25393, 10, -4 }, { 8502, 10, -4 }, { 17851, 10, -4 }, { 12145, 10, -4 }, { 30206, 10, -4 }, { 27373, 10, -4 } }, z { { 23431, 10, -4 }, { 15972, 10, -4 }, { -1535, 10, -4 }, { -98, 10, -2 }, { 1296, 10, -4 }, { -1191, 10, -4 }, { -114, 10, -3 }, { -225, 10, -3 }, { -91, 10, -4 }, { -494, 10, -4 }, { -447, 10, -4 }, { -1608, 10, -4 }, { -1507, 10, -4 }, { 599, 10, -4 }, { 9453, 10, -4 }, { -14675, 10, -4 }, { -3684, 10, -4 }, { 78, 10, -3 }, { 8738, 10, -4 }, { -1539, 10, -3 }, { 7997, 10, -4 }, { -5821, 10, -4 }, { -4881, 10, -4 }, { 13567, 10, -4 }, { -14344, 10, -4 }, { 981, 10, -4 }, { 491, 10, -3 }, { -8866, 10, -4 }, { -353, 10, -4 }, { -166, 10, -4 }, { -10846, 10, -4 }, { 697, 10, -3 }, { -127, 10, -3 }, { -1145, 10, -4 }, { 708, 10, -3 }, { -10736, 10, -4 }, { 1913, 10, -3 }, { -23875, 10, -4 }, { -25156, 10, -4 }, { -15344, 10, -4 }, { -213, 10, -4 }, { -169, 10, -4 }, { 24314, 10, -4 }, { -25121, 10, -4 }, { 9015, 10, -4 }, { -15444, 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 "00233F8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 980198, 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 { 35595, 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 { "10 15 17676213463706562321", "10006869 2 18271238301666503176", "105312 117 18411422821477577503", "10906281 52 18341058449112078532", "11089746 13 17632293462986632648", "11578821 258 18122343743469273708", "12293681 160 17846216614577415337", "12422481 6 17748819705393116636", "12616971 3 17240757419933595502", "12788726 201 17632024026560757601", "14068700 675 10663817473235564715", "14118638 360 18412821396253047271", "14394314 77 18129670686671077233", "14556957 393 13829860157038004707", "14790565 3 18267029345222224345", "15081414 286 18337681814675705341", "15183329 4 18410007741011465629", "15238133 3 18259705618776346204", "1601671 61 18407761452072928620", "18608769 82 18339647866811679963", "20511986 3 18272075085375048835", "20642791 178 18043542805144792700", "21033648 144 18261952952156301471", "21033648 29 17386570129746426413", "21033650 10 14979685338987516155", "21150785 3 14405180681798517160", "21279426 13 18271257057904983022", "21298829 104 18341615859207372521", "21421861 104 17749940060756130314", "21424621 283 18271812272469284481", "23522609 53 17604445105946700780", "23559900 14 18271258174865317118", "23569914 152 16839682829224408740", "249057 25 17459472332549046582", "2748736 6 18410289207403457869", "2838139 119 18059855017698750537", "34934 24 18410009935908383390", "350125 39 18337679723781090459", "3663271 9 16443069430105014672", "3862424 121 13613083765376088901", "4015057 19 16343420708390551443", "465052 167 9295282855081471312", "504843 32 18261108591582879723", "5104073 3 18334295344890688715", "5385378 56 18336550404315181435", "59682541 52 17131840811576996830", "6086070 43 17703503372446619706", "6328613 192 18338239366203849628", "7226269 152 18342742926806944304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 567, 10, 0 }, { 1816, 10, -2 }, { 315, 10, -2 }, { 142, 10, -2 }, { 395, 10, -2 }, { 319, 10, -2 }, { -4, 10, -1 }, { -1633, 10, -2 }, { -78, 10, -2 }, { -283, 10, -2 }, { -3, 10, -2 }, { 8, 10, -1 }, { -68, 10, -2 }, { 48, 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 { 1230155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3137, 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, 6, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.14", "13 0.14", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.33", "19 0.18", "2 -0.08", "20 -0.15", "21 0.04", "22 0.23", "23 0.14", "24 -0.15", "25 -0.15", "26 0.49", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.3", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.56", "6 -0.04", "7 -0.04", "8 0.1" } }, { 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 { 22, 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 cation", "1 4 acceptor", "1 5 acceptor", "5 2 4 18 21 22 rings", "6 21 22 24 25 27 28 rings", "6 3 6 7 9 10 11 rings", "6 8 15 16 17 19 20 rings" } } }, count { heavy-atom 28, 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 } } }