PC-Compounds ::= { { id { id cid 60622003 }, 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 }, element { s, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 16, 10, 22, 26, 23, 27, 8, 10, 15, 9, 12, 9, 10, 28, 29, 13, 14, 16, 12, 18, 21, 19, 30, 20, 31, 32, 33, 34, 35, 19, 20, 25, 22, 36, 37, 38, 24, 39, 23, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 185, 10, -2 }, { -21221, 10, -4 }, { 43818, 10, -4 }, { 67345, 10, -4 }, { -36552, 10, -4 }, { 9013, 10, -4 }, { -13702, 10, -4 }, { -46528, 10, -4 }, { -795, 10, -4 }, { -24205, 10, -4 }, { 31911, 10, -4 }, { 19624, 10, -4 }, { -42584, 10, -4 }, { -60075, 10, -4 }, { -39551, 10, -4 }, { 2497, 10, -4 }, { -65733, 10, -4 }, { 31987, 10, -4 }, { -52187, 10, -4 }, { -69677, 10, -4 }, { 43719, 10, -4 }, { 4387, 10, -3 }, { 55676, 10, -4 }, { 556, 10, -2 }, { -75999, 10, -4 }, { 46291, 10, -4 }, { 78959, 10, -4 }, { -17967, 10, -4 }, { -11733, 10, -4 }, { -32178, 10, -4 }, { -63481, 10, -4 }, { -30589, 10, -4 }, { -4511, 10, -3 }, { -45497, 10, -4 }, { -3509, 10, -4 }, { 2286, 10, -3 }, { -48991, 10, -4 }, { -80203, 10, -4 }, { 44397, 10, -4 }, { 64396, 10, -4 }, { -7901, 10, -3 }, { -84882, 10, -4 }, { -72129, 10, -4 }, { 45999, 10, -4 }, { 56178, 10, -4 }, { 38568, 10, -4 }, { 87296, 10, -4 }, { 7796, 10, -3 }, { 81546, 10, -4 } }, y { { 28061, 10, -4 }, { 6113, 10, -4 }, { -26928, 10, -4 }, { -15092, 10, -4 }, { 8719, 10, -4 }, { 11158, 10, -4 }, { 19246, 10, -4 }, { -237, 10, -4 }, { 20567, 10, -4 }, { 10809, 10, -4 }, { 6549, 10, -4 }, { 14109, 10, -4 }, { -11238, 10, -4 }, { 2139, 10, -4 }, { 14588, 10, -4 }, { 305, 10, -2 }, { -17484, 10, -4 }, { -6695, 10, -4 }, { -1986, 10, -3 }, { -6485, 10, -4 }, { 12486, 10, -4 }, { -14001, 10, -4 }, { -8063, 10, -4 }, { 5179, 10, -4 }, { -26708, 10, -4 }, { -29153, 10, -4 }, { -8281, 10, -4 }, { 29169, 10, -4 }, { 14478, 10, -4 }, { -13861, 10, -4 }, { 10707, 10, -4 }, { 17318, 10, -4 }, { 7438, 10, -4 }, { 23645, 10, -4 }, { 3881, 10, -3 }, { -11492, 10, -4 }, { -28463, 10, -4 }, { -4501, 10, -4 }, { 22816, 10, -4 }, { 10446, 10, -4 }, { -23324, 10, -4 }, { -27133, 10, -4 }, { -36925, 10, -4 }, { -39926, 10, -4 }, { -25387, 10, -4 }, { -24346, 10, -4 }, { -15357, 10, -4 }, { -5398, 10, -4 }, { 204, 10, -4 } }, z { { 12008, 10, -4 }, { 8767, 10, -4 }, { -6434, 10, -4 }, { 2454, 10, -4 }, { -8799, 10, -4 }, { -5096, 10, -4 }, { -9684, 10, -4 }, { -3302, 10, -4 }, { -2639, 10, -4 }, { -2248, 10, -4 }, { 2163, 10, -4 }, { 2081, 10, -4 }, { 4314, 10, -4 }, { -5628, 10, -4 }, { -21952, 10, -4 }, { 6345, 10, -4 }, { 7281, 10, -4 }, { -2216, 10, -4 }, { 9607, 10, -4 }, { -336, 10, -4 }, { 6624, 10, -4 }, { -2136, 10, -4 }, { 2326, 10, -4 }, { 6707, 10, -4 }, { 12933, 10, -4 }, { -20304, 10, -4 }, { 7164, 10, -4 }, { -11567, 10, -4 }, { -19356, 10, -4 }, { 59, 10, -2 }, { -1137, 10, -3 }, { -27515, 10, -4 }, { -28108, 10, -4 }, { -20407, 10, -4 }, { 9766, 10, -4 }, { -5689, 10, -4 }, { 1543, 10, -3 }, { -2171, 10, -4 }, { 9901, 10, -4 }, { 10246, 10, -4 }, { 22897, 10, -4 }, { 6538, 10, -4 }, { 13715, 10, -4 }, { -22151, 10, -4 }, { -23111, 10, -4 }, { -26393, 10, -4 }, { 6589, 10, -4 }, { 17684, 10, -4 }, { 739, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D04B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043953, 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 { 35528, 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 { "10669705 162 18341325592621771045", "10669705 251 18264496250979334467", "11409948 8 18341322406209731360", "117089 54 17913500039034486230", "11796584 16 18187917322881808956", "11828532 37 17823992336290842019", "11963148 33 18337100190991113882", "11991303 11 13334743466024247641", "12342043 65 18262517108816645769", "12623949 98 17774735143247523190", "12633257 1 15410604904620040153", "12778500 126 12679190380137746588", "13402501 40 18335139808496371347", "13533116 47 18201158857611328241", "13673619 4 18259705623087391213", "13685833 64 18410572894251168905", "13782708 43 18334855069766164479", "13955234 65 18056754557986188040", "14211702 104 18342183232622836333", "14216079 64 18261956349544328915", "14251751 18 18187083970714573701", "14420673 8 18260550052686777187", "14556957 393 14273447060151572895", "15183329 4 16370722634412120177", "15352257 5 18408041823158719443", "15510800 12 18339927022131484878", "15537594 2 17988638627434113244", "17492 89 17912926085558714822", "17627616 140 17677604272843707923", "1768 124 18201158853485386759", "18335252 98 18335420210269302248", "18643901 69 17749105600450324263", "2026 5 18335417994024648835", "21033650 10 16878500121044833117", "21049683 271 18410012165856948196", "21130935 74 18122350349069822755", "21267235 1 18272368647297085260", "21623969 137 18343863307975905414", "21682296 61 18409733993672268491", "22149856 69 18272376364857749976", "23424784 1240 18270966748006555566", "23559900 14 18115020935264941541", "23569917 315 18266744590009526570", "25122255 55 18335145297585641491", "2747138 104 18273491257190336320", "3004659 81 17749105612502146376", "3089732 80 18407760348103004459", "314194 84 18060126648637039420", "3178227 256 18059850702032208160", "3383291 50 18333733554853010307", "4073 2 18337387145691518312", "4107672 100 17240755143733162061", "437815 12 18410293618867380577", "439807 62 18113615668624293971", "4461854 278 17632577163273978838", "46194498 28 17968373549754980060", "465052 167 18342459270060531332", "5104073 3 18059288752173300800", "54583773 228 18187651336928454140", "59682541 35 18272075103699416552", "6009941 240 18340482249807827205", "636775 8 18339367371314060990", "6431902 208 18271238335699103044", "86090 222 18409733962880010818", "8863177 126 18336825407039622123", "9831232 110 18333170574755027079", "999808 66 18409446990539709599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 2183, 10, -2 }, { 334, 10, -2 }, { 134, 10, -2 }, { 716, 10, -2 }, { 23, 10, -2 }, { -54, 10, -2 }, { 192, 10, -1 }, { 419, 10, -2 }, { -97, 10, -2 }, { -2, 10, -2 }, { 61, 10, -2 }, { 17, 10, -2 }, { 402, 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 { 1127376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 103, 23, 70, 63, 85, 135, 80, 117, 111, 5, 128, 110, 93, 48, 113, 38, 52, 125, 126, 86, 109, 105, 77, 10, 62, 133, 88, 34, 27, 99, 72, 92, 40, 122, 94, 65, 4, 115, 134, 91, 57, 131, 108, 44, 96, 35, 55, 127, 37, 53, 60, 8, 104, 3, 114, 7, 29, 59, 98, 51, 47, 32, 28, 76, 12, 45, 24, 82, 69, 13, 130, 1, 101, 64, 90, 36, 97, 120, 42, 6, 102, 54, 132, 58, 121, 16, 87, 49, 136, 124, 26, 74, 66, 118, 61, 119, 19, 68, 123, 106, 84, 83, 56, 89, 39, 95, 71, 15, 43, 67, 11, 21, 30, 129, 33, 107, 14, 17, 79, 73, 20, 112, 46, 41, 116, 50, 22, 75, 78, 18, 9, 100, 81, 31, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.57", "11 0.05", "12 0.33", "13 -0.15", "14 -0.15", "15 0.3", "16 -0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.14", "26 0.28", "27 0.28", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.48", "6 -0.57", "7 0.24", "8 0.12", "9 0.05" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 9 12 16 rings", "6 11 18 21 22 23 24 rings", "6 8 13 14 17 19 20 rings" } } }, count { heavy-atom 27, 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 } } }