69892475 -OEChem-03192400143D 44 46 0 1 0 0 0 0 0999 V2000 -0.9888 -0.2749 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -2.6146 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 1.2819 0.0500 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8684 2.3217 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 1.2594 0.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -1.0859 0.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.2372 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1703 -0.8864 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 -1.4827 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -0.3824 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 0.7139 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 0.7859 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 2.3817 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -0.2266 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -1.3981 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 1.0154 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 1.1182 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.0721 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -1.3247 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 0.0710 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 2.3269 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -3.7647 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.2131 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.4984 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -1.6957 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -2.2123 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -2.0202 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 -0.8057 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 0.0486 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 1.5002 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 0.3132 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 1.2209 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.5561 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 2.9641 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 3.0934 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 2.0258 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 1.9429 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -2.2161 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 3.2995 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -4.6429 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -3.8268 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -3.8169 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -0.9137 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -1.8895 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 21 2 0 0 0 0 5 20 2 0 0 0 0 5 21 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 69892475 > 0.8 > 3 77 76 22 40 36 38 80 78 71 62 69 44 79 81 84 25 30 26 17 16 82 74 2 72 85 1 60 64 49 56 15 47 27 42 66 58 28 51 35 19 54 61 37 6 29 63 24 4 68 20 11 41 39 52 86 10 12 8 5 31 75 55 21 14 65 43 13 70 46 33 18 7 50 32 23 83 45 53 34 48 9 67 73 59 57 > 23 1 -0.36 11 0.27 12 0.28 13 0.27 14 0.08 15 0.08 16 -0.15 17 0.31 19 -0.15 2 -0.36 20 0.41 21 0.47 22 0.28 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.62 43 0.4 44 0.4 5 -0.62 6 -0.9 7 0.27 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 6 donor 3 4 5 21 cation 3 5 6 20 cation 6 14 15 16 17 18 19 rings 6 3 7 8 9 10 11 rings 6 4 5 17 18 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042A797B00000003 > 76.5361 > 45.847 > 10 15 18335132146406727320 10411042 1 17548697379073879686 10493431 412 18268423706528677756 10498660 4 13973693771927940403 11045977 3 18260267451442074379 11370993 70 18409731772557141115 12236239 1 17346597473947876421 12403259 118 18261102010785419772 12507560 40 18408041805941946645 12596602 18 17417820552036081827 13140716 1 18410850005968394150 13583140 156 18412258407591679229 13631057 29 17630311155766409519 14178342 30 17967821526851843903 14341114 176 18334017193901848065 14341114 328 17918002706315296987 14790565 3 18337394950048145492 15188451 53 16878226484862608907 15475509 35 16878489156530598496 17349148 13 14417854739478390977 17913733 40 18273214200843682987 1813 80 16008749112723020477 18222031 100 12757143589324358488 19784866 170 18409450275873290461 19784866 9 18272650129966769504 20157964 124 18269549460754980757 204376 136 18271527588698153847 20645477 70 17987796294068599935 20739085 24 18334298665005747260 20871999 31 10087653597555644679 21033648 29 18270666671220712904 21065198 57 18336267826011631165 21065199 12 18335144163867119665 21197605 99 18265904733911670051 21637258 2 15430303708405114200 21756936 100 18055912341127532132 21859007 373 17242724287612476845 22122407 14 17489039214565526593 22224240 67 18342455997395529107 23557571 272 17458345187423116717 23559900 14 18194964033117502983 2838139 119 15123214598823453522 3178227 256 18410015408271536970 335352 9 18413384333589942630 3421961 26 18195248806376246758 4214541 1 18260829272357589069 465052 167 18040998415100171938 474 4 18343018886955430128 5104073 3 18334856087061802945 5924683 9 18339079423547503691 602551 16 16732987543482681137 633830 44 18202562895299699764 7808743 9 17907016527997179928 8272917 22 18271808969174930718 9709674 26 18264774268712313959 9995097 60 18336546023838793021 > 421.09 12.48 2.94 0.96 7.26 1.62 0.06 -4.09 4.45 -1.56 -0.47 0.64 0.06 1.43 > 897.468 > 232.9 > 2 5 10 $$$$