44142637 -OEChem-04252402333D 58 63 0 0 0 0 0 0 0999 V2000 -1.8561 -2.0631 1.9838 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 1.6691 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 -1.8535 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.8270 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -1.9233 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.4991 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 1.7801 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 0.6234 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -0.2195 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.1817 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 1.1553 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 0.3791 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 2.7635 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -1.6133 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 2.9895 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 2.4257 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.8372 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -0.6307 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 1.1524 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -0.4786 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.7049 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -0.7429 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 1.8455 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 0.2471 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 0.9161 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 -0.8669 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 1.5663 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -0.0936 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -3.9266 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -3.7224 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -0.3804 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 -1.7142 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.6832 2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -2.6077 -2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -0.8046 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 3.7550 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 2.6769 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 3.5669 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 3.5983 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 3.1902 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -1.1987 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 1.9130 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.2859 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -2.6428 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 2.8691 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 2.3598 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1593 -0.2783 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.9056 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.8148 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -4.4682 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 0.0921 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 -2.5320 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 3.1861 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2337 3.4441 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.2552 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -3.3501 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -3.1615 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -1.9792 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 26 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 32 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 29 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 44142637 > 0.8 > 9 14 5 4 12 16 8 13 11 15 2 6 10 1 7 3 > 44 1 -0.08 10 -0.15 12 0.05 13 -0.15 14 0.04 15 0.26 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.11 31 -0.15 32 -0.3 33 0.28 34 0.28 35 0.15 36 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.27 5 0.03 50 0.15 51 0.15 52 0.15 7 -0.15 8 -0.2 > 5 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 1 14 21 29 30 rings 5 4 6 7 8 9 rings 5 5 22 24 31 32 rings 6 12 18 19 25 26 28 rings 6 17 20 22 23 24 27 rings 6 6 7 10 11 13 16 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A1902D00000009 > 108.2632 > 56.007 > 10119406 146 18260552191048370754 10906281 52 18339096959286803556 11007060 377 18113892797278678505 11135926 11 18335697205642147895 11443803 9 17988652849004591305 12643181 29 18113898282548293946 12655364 131 18196386831033542323 13140716 1 18117001202339146640 13782708 43 18131063857795795814 14068700 675 18201717370937554552 14394314 77 18338237067968903225 15021287 119 18187089459799621557 15042514 8 18187933948757915891 15183329 4 18261103084964898722 15361156 5 18411145766254011420 15392192 29 18335998506003345398 15927050 60 17903911154688095157 16067689 391 18052809545137597887 16628084 112 17969773078281909202 17627616 140 17895740799609182258 18603816 31 18059562616747674174 19301676 85 18334571348327529162 19311894 1 18042972154167349251 19958102 18 18114453531176921726 21130935 74 18131066048387508518 21267235 1 18260834770095063092 21781051 124 17605299382735120475 21814621 53 16559033748796771490 22122407 14 16845578660234814080 22311459 1 18261112967921718260 23522609 53 18196117566844792324 23559900 14 18190457349793388728 23569917 315 18336271231995576387 23569943 247 18264764359880507826 23576562 1 17023744679313030663 3178227 256 18114478789811082689 335352 9 18334015008021652180 3383291 50 18261392299056407266 340366 18 17531531004660221388 3504750 166 18201434753499432949 4015057 19 18268142243914987000 404807 14 16766227747381602398 4073 2 18263082283799918896 4408954 64 15144946514744714825 444769 64 18408608058683150627 6138700 20 18335417958835916647 6376802 137 17917714647074795649 70251023 43 17254278337395446027 9896288 288 18201168685419323307 99344 41 18059856134490883742 > 681.85 19.51 3.92 1.49 25.64 2.04 -0.11 1.1 -0.69 -2.55 -0.57 -3.36 0.53 -2.16 > 1533.375 > 366.2 > 2 5 10 $$$$