319089 -OEChem-04242405053D 62 66 0 0 0 0 0 0 0999 V2000 -10.2075 2.2784 0.6623 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3890 3.3684 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 0.3168 -2.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 -2.5113 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 0.9641 -0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9807 2.3057 0.4012 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2503 -0.3969 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 1.6219 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7124 -1.5315 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -1.3157 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1344 -0.0914 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -0.0864 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8749 1.1000 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1455 -1.2818 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -2.4698 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -1.3858 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 1.0960 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8728 -0.0913 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 -3.7603 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 0.7420 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 0.3036 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 0.4326 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 0.8333 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.2130 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 0.6138 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.0724 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -0.6859 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -1.2480 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -0.5031 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -1.1430 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 -0.7865 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -1.4263 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 -0.5505 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -0.6897 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 0.7895 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6679 0.3852 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7458 1.7661 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9681 2.7523 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 2.0230 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 -2.1830 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -3.4341 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -1.5405 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9345 -0.1341 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 -4.6066 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 -4.0020 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1046 -3.7026 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 0.3606 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.0844 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -0.0326 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 0.7334 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.6019 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -0.1508 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.2850 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -0.6460 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -1.7867 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4260 -1.6409 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 1.0257 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7478 0.3404 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3803 2.7610 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2729 3.2962 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8704 2.4218 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4434 3.4486 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 51 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 28 1 0 0 0 0 9 33 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 319089 > 1 > 1 8 2 5 6 3 7 4 > 56 1 -0.52 10 0.1 11 0.09 12 0.35 13 -0.15 14 -0.15 15 -0.05 16 -0.14 17 0.13 18 -0.15 19 0.37 2 -0.52 20 0.18 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.12 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.42 34 -0.14 35 -0.14 36 -0.05 37 -0.05 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.91 7 -0.55 8 -0.57 9 -0.63 > 6 > 14 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 7 donor 1 8 cation 1 9 acceptor 6 10 11 13 14 17 18 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings 6 4 10 11 12 15 16 rings 6 8 33 34 35 36 37 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0004DE7100000001 > 151.3023 > 71.153 > 10 15 17632577149845146518 10299344 5 17821736022523887631 10625338 86 17632581526348385881 106641 1 18408602574473818862 10674148 151 18260267447811706889 11103572 95 18337395941563455695 11135926 11 17676482839982420399 11408170 108 15719663274614404554 11672396 167 18041846242241209347 11966995 178 18337399327495487900 12144603 126 17895203189967451655 12539747 363 18113053852553503452 13383668 251 18041553754519608356 13692114 37 17458625653847975626 13947947 19 14620506865564836482 14117953 113 13758352289598336882 14279260 333 15574712466238904241 14394314 77 18259984864585883059 15064981 194 14188993661530446565 15065858 18 18342458127462151959 15247644 1 13262403254142437977 15510794 2 18273218573558402670 1754911 235 12031785851469506273 17686467 74 18409163325204076504 19315958 150 18131636660362828110 2026 5 14924210587951436096 22149856 69 18334296444950526326 232437 2 10737289039015633832 23576562 1 12102975960613202707 335352 9 13901903406270200070 335507 130 16588025697109712015 3418910 222 18272661164524717656 3991529 128 16988848319526066480 4149490 64 16806180980334802793 44280117 145 18339642377601213635 44389302 135 18040711430182263178 6126387 218 18409450280294663491 6691757 9 18340495492024885747 9663363 56 17095518501030714055 9953998 17 18409165519473110823 9962374 69 16950286247600597422 > 734.53 43.13 2.65 1.48 42.71 0.12 0.83 -15.38 -21.38 -5.05 -1.15 1.21 -0.17 2.49 > 1622.149 > 390.2 > 2 5 10 $$$$