665390 -OEChem-04192418393D 37 40 0 0 0 0 0 0 0999 V2000 3.9588 -1.7271 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 1.7483 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 2.5054 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 1.4319 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 2.1911 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 0.1062 -0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 0.3127 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.4183 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.9972 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 0.2162 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -0.9471 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 0.8540 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 0.1341 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -2.2303 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -1.0938 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -2.2777 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 3.8933 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 -1.1319 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.5782 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -0.4739 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 -0.3472 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -1.6809 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -2.4827 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -1.8527 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 1.0533 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 -3.1649 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -3.2412 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -0.9018 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 4.3617 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 4.3696 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 3.9718 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 -1.0469 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 -0.3124 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -2.0651 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 0.5580 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -2.0162 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -3.5520 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 665390 > 0.6 > 1 7 3 6 8 10 4 5 2 9 > 29 1 -0.28 10 0.31 11 -0.15 12 0.35 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 0.26 18 0.14 19 0.71 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.01 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 3 0.31 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.71 6 -0.49 8 0.11 > 3 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 donor 5 1 20 21 22 23 rings 5 3 5 7 8 12 rings 6 4 7 8 9 10 11 rings 6 9 10 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000A272E00000001 > 49.8025 > 40.741 > 10411042 1 18410575111071413509 10595046 47 18334581201445482518 11045515 52 18113899355483399292 11524674 6 16773795900600360039 12107183 9 18342187648461387177 12166972 35 17894353297396070829 12516196 113 18341893013087468690 12596602 18 13470682642084757942 12760667 363 18413387627091600863 13004483 165 18341325660565754540 13288520 33 18410575085095706119 13402501 40 18412826876225180310 13533116 47 18343020042491686512 13551218 46 18342176665560299191 13631057 29 18410856521876679618 13685833 64 18409450301590535003 13862211 1 18412825802678099983 14347332 77 18261950739747094210 14790565 3 17259344367311522929 14866123 147 18196657302678541001 15042514 8 18339644434468081065 15196674 1 18410574006626294116 15352361 1 18410575089280039950 16087824 20 18265332803946504133 16120349 21 18127703629474817954 17492 89 17978790439624600603 17857418 61 18410855460471468922 19141452 34 18131068285722968479 20403669 9 18342181059327589478 20832881 197 18335985358871004153 21130935 74 18271809090109742019 21236236 1 18341613673094853321 21267235 1 18410017632305025098 21279426 13 18335130978270126525 21478907 32 18410012108940276112 21682296 61 18411425016395951347 21792934 111 18342166770208824649 22950370 63 18410296938307141161 2297311 6 18341620278622322172 23198884 109 15068338999720113567 23402539 116 18343298150530541685 23522609 53 18122941747637086992 23559900 14 18338509854210572985 3004659 81 18113616798601489318 314194 84 18267869569489490643 335352 9 18410573990443424949 3421961 26 18341330114663469360 4073 2 18042409200019193794 4214541 1 18410856529580299748 4409770 3 18118115880140335165 46194498 28 17241043331057759372 463206 1 18336547238945922234 465052 167 18272374178777184406 5104073 3 18201149950423701984 559249 180 18410009901949279311 59682541 35 18200863051383513282 59755656 215 18334854983313554367 6138700 20 18409166589231489475 77188 2 18411138073441102357 7970288 3 18339077189442252031 9709674 26 18261958577782945154 999808 66 17895207631760494107 > 441.67 14.61 3.22 0.59 6.28 2.22 0 -12.12 0.13 0.01 0 -0.03 -0.02 0 > 995.989 > 234.9 > 2 5 10 $$$$