PC-Compounds ::= { { id { id cid 44143837 }, 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, 52, 53, 54, 55, 56 }, element { cl, s, f, f, f, o, o, o, o, o, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 34, 6, 7, 12, 13, 39, 39, 39, 16, 26, 33, 39, 26, 29, 46, 15, 18, 14, 20, 16, 17, 16, 21, 23, 26, 19, 40, 22, 25, 24, 41, 22, 42, 43, 24, 44, 45, 27, 28, 31, 47, 32, 48, 30, 49, 50, 34, 35, 33, 51, 33, 52, 36, 37, 53, 38, 54, 38, 55, 56 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 48373, 10, -4 }, { 418, 10, -4 }, { -79495, 10, -4 }, { -96489, 10, -4 }, { -91169, 10, -4 }, { -3203, 10, -4 }, { -4468, 10, -4 }, { 26512, 10, -4 }, { 52179, 10, -4 }, { -77683, 10, -4 }, { 53233, 10, -4 }, { -4587, 10, -4 }, { 17851, 10, -4 }, { 2536, 10, -3 }, { 4745, 10, -4 }, { 1937, 10, -3 }, { 39333, 10, -4 }, { -18312, 10, -4 }, { -22829, 10, -4 }, { 23908, 10, -4 }, { 46, 10, -4 }, { -13656, 10, -4 }, { 45489, 10, -4 }, { 37776, 10, -4 }, { -37005, 10, -4 }, { 48603, 10, -4 }, { -41547, 10, -4 }, { -46135, 10, -4 }, { 62611, 10, -4 }, { 55691, 10, -4 }, { -55217, 10, -4 }, { -59805, 10, -4 }, { -64346, 10, -4 }, { 49024, 10, -4 }, { 56044, 10, -4 }, { 4271, 10, -3 }, { 49731, 10, -4 }, { 43063, 10, -4 }, { -86124, 10, -4 }, { -25153, 10, -4 }, { 1796, 10, -3 }, { 6874, 10, -4 }, { -16687, 10, -4 }, { 56314, 10, -4 }, { 42562, 10, -4 }, { 49827, 10, -4 }, { -34837, 10, -4 }, { -43054, 10, -4 }, { 68621, 10, -4 }, { 69616, 10, -4 }, { -58706, 10, -4 }, { -66803, 10, -4 }, { 61176, 10, -4 }, { 37468, 10, -4 }, { 49999, 10, -4 }, { 38144, 10, -4 } }, y { { -22808, 10, -4 }, { 29699, 10, -4 }, { -1766, 10, -4 }, { -1348, 10, -3 }, { 5046, 10, -4 }, { 32168, 10, -4 }, { 37956, 10, -4 }, { -3868, 10, -4 }, { 7303, 10, -4 }, { -13298, 10, -4 }, { 1941, 10, -4 }, { 13355, 10, -4 }, { 30378, 10, -4 }, { 19068, 10, -4 }, { 3427, 10, -4 }, { 5797, 10, -4 }, { 20309, 10, -4 }, { 10693, 10, -4 }, { -2172, 10, -4 }, { 42721, 10, -4 }, { -95, 10, -2 }, { -12267, 10, -4 }, { 32604, 10, -4 }, { 43804, 10, -4 }, { -5045, 10, -4 }, { 9427, 10, -4 }, { -17772, 10, -4 }, { 4912, 10, -4 }, { -8977, 10, -4 }, { -22043, 10, -4 }, { -20544, 10, -4 }, { 2141, 10, -4 }, { -10587, 10, -4 }, { -28946, 10, -4 }, { -27255, 10, -4 }, { -41062, 10, -4 }, { -39372, 10, -4 }, { -46275, 10, -4 }, { -5712, 10, -4 }, { 18754, 10, -4 }, { 5151, 10, -3 }, { -1765, 10, -3 }, { -22391, 10, -4 }, { 33608, 10, -4 }, { 53353, 10, -4 }, { 4173, 10, -4 }, { -25749, 10, -4 }, { 14866, 10, -4 }, { -9449, 10, -4 }, { -661, 10, -3 }, { -30456, 10, -4 }, { 9944, 10, -4 }, { -22003, 10, -4 }, { -46564, 10, -4 }, { -43427, 10, -4 }, { -55706, 10, -4 } }, z { { 28503, 10, -4 }, { 2491, 10, -4 }, { 15742, 10, -4 }, { 8557, 10, -4 }, { -1743, 10, -4 }, { 1631, 10, -3 }, { -8379, 10, -4 }, { -6507, 10, -4 }, { -16348, 10, -4 }, { -3926, 10, -4 }, { 6187, 10, -4 }, { -1082, 10, -4 }, { 1758, 10, -4 }, { -123, 10, -3 }, { -3836, 10, -4 }, { -3978, 10, -4 }, { -1662, 10, -4 }, { -1061, 10, -4 }, { -385, 10, -3 }, { 4291, 10, -4 }, { -6625, 10, -4 }, { -6631, 10, -4 }, { 85, 10, -3 }, { 3827, 10, -4 }, { -3854, 10, -4 }, { -466, 10, -3 }, { -396, 10, -4 }, { -733, 10, -3 }, { 4876, 10, -4 }, { 2263, 10, -4 }, { -417, 10, -4 }, { -7352, 10, -4 }, { -3895, 10, -4 }, { 12385, 10, -4 }, { -10671, 10, -4 }, { 9572, 10, -4 }, { -13482, 10, -4 }, { -3361, 10, -4 }, { 4663, 10, -4 }, { 1459, 10, -4 }, { 6622, 10, -4 }, { -891, 10, -3 }, { -9165, 10, -4 }, { 518, 10, -4 }, { 5779, 10, -4 }, { 15497, 10, -4 }, { 2672, 10, -4 }, { -1041, 10, -3 }, { 14022, 10, -4 }, { -3226, 10, -4 }, { 2348, 10, -4 }, { -10214, 10, -4 }, { -18683, 10, -4 }, { 17346, 10, -4 }, { -23553, 10, -4 }, { -5553, 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 "02A194DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148029, 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 { 55869, 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 { "10411042 1 18268432331034180406", "10533779 47 18334306379547466835", "10580692 12 18411418415136166673", "10917259 128 16701472144119467409", "11374522 72 13542167437820012762", "11456790 92 18342746221916792257", "11607047 191 17414700271687797608", "117089 54 18054796083691996222", "12107183 9 18199477562825579801", "12522641 24 18408603669194886467", "12655387 17 18194972838085173357", "13533116 47 18408039624172367790", "13617811 41 15357698569739516143", "13782708 43 18040991809250566783", "13785724 45 18271250396347383926", "15347590 135 18059280055613756024", "15400415 2 17763176243165860548", "15467298 65 17984968539257715871", "15927050 60 18052254287348504486", "17492 89 18195243313962141430", "19301679 30 18340768122376757642", "21130935 74 18339924943741768987", "21344244 78 18270946978493105848", "21703447 108 18411410714350034576", "21781055 127 16988578883860177563", "22033318 11 17986415329197575441", "22889206 1 17771608325293784456", "255183 451 18200884959531941038", "4073 2 18045502173324619819", "4144715 1 18261114101814040633", "44344687 77 18260842470765613035", "70251023 43 18408604725915155576", "9831232 110 18334289825477716462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75217, 10, -2 }, { 2229, 10, -2 }, { 588, 10, -2 }, { 129, 10, -2 }, { 5705, 10, -2 }, { 142, 10, -2 }, { -64, 10, -2 }, { -1706, 10, -2 }, { -341, 10, -2 }, { -1244, 10, -2 }, { -6, 10, -1 }, { -143, 10, -2 }, { -78, 10, -2 }, { -13, 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 { 1661698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 43, 15, 14, 31, 38, 46, 30, 34, 44, 22, 32, 33, 8, 26, 23, 35, 48, 20, 21, 13, 5, 29, 6, 39, 28, 40, 41, 25, 17, 9, 18, 16, 11, 3, 42, 45, 2, 19, 10, 4, 37, 27, 12, 36, 7, 49, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.36", "11 -0.73", "12 -0.01", "13 -0.01", "14 0.09", "15 0.09", "16 0.4", "17 0.09", "18 -0.15", "2 1.32", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.54", "27 -0.15", "28 -0.15", "29 0.44", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.08", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 1.3", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { "11", "1 10 acceptor", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 12 15 18 19 21 22 rings", "6 13 14 17 20 23 24 rings", "6 2 12 13 14 15 16 rings", "6 25 27 28 31 32 33 rings", "6 30 34 35 36 37 38 rings" } } }, count { heavy-atom 39, 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 } } }