96851 -OEChem-03282417513D 34 36 0 1 0 0 0 0 0999 V2000 1.5684 0.5072 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -2.1466 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -0.9303 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 3.2539 0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -0.8714 0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -1.7743 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 1.4584 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -3.1976 0.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 1.7542 -0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -0.0740 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -0.7594 0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9714 -0.8166 -0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2480 -0.0717 -0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7459 1.0305 0.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3562 2.3002 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 0.1606 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -2.0129 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.4198 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.4298 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 2.1799 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -1.5306 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.2908 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 0.2819 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.2686 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 2.1317 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 2.7253 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.5889 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -0.4092 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 2.8682 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -3.3118 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -4.0556 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.2454 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -1.0622 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 0.5631 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 32 1 0 0 0 0 M END > 96851 > 0.6 > 2 6 17 14 15 10 1 8 16 9 4 7 11 5 13 12 3 > 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 > 3 > 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings > 20 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 00017A5300000002 > 50.1004 > 76.273 > 10498660 4 18188769431967389237 10608611 8 18339080509466997072 10616163 171 18049164672194955860 10967382 1 18409448050921793457 12403259 226 18335135341471504925 12403260 363 18409720751317274119 13140716 1 18337111296910384571 13897977 150 18340205322747315117 14250199 8 18342175570364516861 14648413 74 18339645645822529216 15196674 1 18409165532590173005 15219456 202 18341615979011970570 15375462 6 17977950403897097070 15775835 57 17895194355224809832 16945 1 18411711984150166586 17802600 8 18335697226141434301 18186145 218 18339923701973682125 18219364 16 18262808341500097617 19591789 44 18408886269811523435 200 152 17274820233652417879 20510252 161 18338802337610125355 20905425 154 17977955901212668972 21501502 16 18339363092624254908 21524375 3 18187082810936604291 22802520 49 18340215166717171802 2334 1 18049445043217066553 23402539 116 18268981012731464054 23419403 2 13960981626224656608 23557571 272 18121511412084306750 23559900 14 18413105091468646304 238 59 17975940268818560541 25 1 18265336092761687903 2748010 2 17979361081293905370 495365 180 17774712181687810928 5262128 65 17844542019038444596 6333272 397 18335417980616467785 633830 44 18341608192795588333 69090 78 18343579646818714391 7097593 13 17970319647271697186 7364860 26 18342175609156606264 74978 22 18408040740737082338 81228 2 17898855909492472067 8809292 202 18409452505077380946 9709674 26 18413394249715082079 9981440 41 17392768368634224064 > 358.23 6.39 3.05 0.84 1.91 0.29 0.08 1.09 0.8 -0.56 -0.22 -0.4 -0.15 0.74 > 782.422 > 191 > 2 5 10 $$$$