58191906 -OEChem-04192417573D 41 44 0 0 0 0 0 0 0999 V2000 3.5073 -1.5489 0.4736 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -0.3484 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.8943 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.1973 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.9424 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -0.2869 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 0.9872 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -0.1512 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -1.4266 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -1.4714 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -0.7089 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 0.5899 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -1.0432 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 2.2201 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -0.4568 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -1.1664 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 1.4597 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3719 -0.2855 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 1.0109 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 0.6029 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 -0.9713 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 1.1481 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2728 -0.4261 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 0.6335 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 1.9497 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -2.3827 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -2.4356 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -0.9737 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -2.1063 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.2737 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 2.2913 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 3.0963 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -2.1772 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 2.4745 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 1.0139 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -1.7952 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3766 -0.6196 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0184 1.6819 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7061 1.9736 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0703 -0.8263 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5281 1.0581 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 7 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 58191906 > 0.8 > 2 20 27 7 25 1 23 22 15 12 24 19 10 26 17 21 16 3 4 18 11 13 6 14 8 5 9 > 36 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.42 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 5 -0.14 6 0.08 7 -0.15 8 0.33 9 -0.15 > 4 > 6 1 2 acceptor 1 3 acceptor 5 1 3 8 11 12 rings 6 11 12 16 17 18 19 rings 6 15 20 21 22 23 24 rings 6 4 5 6 7 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0377F02200000002 > 72.7219 > 30.52 > 10 15 18408609158421313313 10050765 1 18121496851986937239 10066227 49 12252447926891616736 10299344 5 18412262843738929714 106641 1 18410859884741178939 10670039 82 14261361223701284635 10906281 52 18337126630044137207 11089746 13 17775564256460826097 11315181 36 18341895212917774299 11991303 11 13901615372937282973 12236239 1 18272089404774908155 13533116 47 17676762081470305050 13668630 136 12829487030689538418 14251764 18 18341894104030228335 14251764 46 17846498140445009655 14341114 176 18113336406114812382 14849402 71 18270964668984239857 15048467 5 17918276450134687739 15131766 46 15480389899145760184 15183329 4 16988569004258470971 15419008 47 16009021804486486157 15461852 350 17203602706276300229 15716309 27 18334574637886238543 15849732 13 13902187097207637601 16120349 18 18335979856770387269 16989713 51 16414903284556180943 17093844 174 17095239225388365189 18006028 8 18407757045394401805 20281389 69 18412543214809058888 21130935 74 18411136943890889226 21150785 3 10592042453326836874 21267235 1 18334575708119221758 21304253 13 18272651272513206801 21792934 111 18337659872051949200 22224240 67 18342736325373475874 22956985 138 13192271932105215840 23522609 53 18266201545894724372 335352 9 18410855498793443494 350125 39 18413107268827765448 397830 11 16154849013961330425 4073 2 18113904921992980602 4325135 7 18410573980861771604 4340502 62 16805321098308191266 4463277 17 18410573993852233613 5028188 123 17988084508524107892 5104073 3 18264479754236018114 54039377 194 7925615710762328257 5758199 1 18412545418122033074 59682541 35 18260550060253358153 6009941 240 17312824896717834347 6328613 192 18342178915996295481 > 486.91 22.84 1.65 0.91 4.93 0.24 -0.13 2.09 -5.6 -0.49 0.09 0.72 0.05 -1.22 > 1065.453 > 265.3 > 2 5 10 $$$$