71044144 -OEChem-05042419233D 60 64 0 1 0 0 0 0 0999 V2000 4.1104 1.8510 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -1.3593 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -3.6269 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 0.6308 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 1.8567 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -1.7071 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.2897 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.3636 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 0.6638 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0832 -0.1907 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -0.3250 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -1.5312 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -2.3216 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.4442 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -1.1264 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 0.0448 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -2.4018 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 1.0582 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 -2.1952 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -0.0114 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -1.0318 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.2484 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 1.3890 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 1.9187 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 0.4108 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 1.5422 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.7694 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 2.6461 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 1.6838 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 2.8008 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 2.8309 -2.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 -2.7558 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 -0.5927 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -2.9574 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.9085 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 1.5248 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 1.6364 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 0.1730 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -2.5322 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -3.0723 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -1.9504 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 2.7856 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 2.3024 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 1.3514 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.0043 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 0.9539 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -1.4978 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 -0.5216 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 3.5387 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 3.8032 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 3.4082 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 3.4605 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.6313 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 -2.8470 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 -3.2100 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 -3.3522 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -1.0536 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7759 -0.5281 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 0.4213 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 2.8084 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 60 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 27 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 31 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 71044144 > 0.8 > 1 3 4 2 > 34 1 -0.56 10 -0.14 11 0.08 12 -0.12 13 0.44 14 -0.15 15 -0.14 16 0.34 17 0.62 19 0.42 2 -0.43 20 0.66 21 -0.15 23 0.31 25 -0.14 26 0.28 27 0.41 28 -0.15 29 0.08 3 -0.57 30 -0.15 32 0.27 33 0.27 36 0.15 4 -0.57 41 0.15 49 0.15 5 -0.53 50 0.15 6 -0.47 60 0.45 7 -0.62 8 -0.81 9 0.48 > 5.8 > 12 1 1 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 8 cation 5 6 11 13 15 16 rings 6 2 9 10 12 19 20 rings 6 22 23 25 28 29 30 rings 6 6 10 11 12 14 17 rings 6 7 15 16 21 22 23 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043C0C3000000001 > 111.621 > 61.146 > 10595046 47 18412543180918650083 10670039 82 18408611348802315628 12107183 9 17474672750253708643 12166972 35 18409452470913256656 12236239 1 18342176643874134695 12633257 1 17022900181779793672 12788726 201 17393332430957743330 13617811 41 18337380660665395713 13782708 43 17274818090981007455 14528608 73 18413670192731418466 14767858 380 18339077198532599903 14790565 3 18410018753312283153 14904525 67 15697997423194581915 15082195 135 18260834829949863806 15131766 46 16155691287566093838 15183329 4 18409729555947457381 15196674 1 18411981317417784067 15250474 111 18339068286534177803 15352257 5 14692572152242626421 1577012 14 18335704927096904204 18681886 176 18411699890128753912 20511986 3 18336532838473674207 21033648 29 16443628974760942567 21236236 1 18342738503786675115 22149856 69 18340222842657303843 23522609 53 18127442062358093297 23559900 14 18410293566794821930 245318 6 17605862384434047036 24771293 8 18339636841103324840 2747138 104 18337961211526529195 3004659 81 18337675218027555082 3044373 193 15575286514018242197 335352 9 18337397042166509102 335507 130 18410863170201217051 34797466 226 16845294994064690881 350125 39 18337675217568677448 4015057 19 18114470054095600273 4073 2 18114755866604210331 4325135 7 18411982455890027119 44280116 191 14682483814935855888 44317340 157 17346591993601489448 474 4 18041007241146922474 504579 68 18341609292233123069 5104073 3 18337392630448697603 513532 50 18202013101527360452 550186 72 18412259532915970985 6371009 1 18261948639065384173 6700243 42 17416152584080607861 > 634.83 18.05 3.37 1.37 9.77 0.53 -0.73 -2.9 -2.37 0.5 -0.34 -1.34 -1 -2.02 > 1410.946 > 339.4 > 2 5 10 $$$$