126809 -OEChem-05132413493D 72 74 0 1 0 0 0 0 0999 V2000 0.5537 0.8869 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.1964 2.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.3479 1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 -0.1507 -2.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 0.9370 0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -1.0596 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -0.5625 -4.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 1.8804 1.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.6600 1.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 0.9143 2.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 0.3393 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 2.0130 1.6481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8107 3.4864 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 3.8929 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 3.0825 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 1.1271 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.8031 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 0.9093 1.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8215 -0.1942 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1436 -0.2655 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -1.5198 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 0.5772 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.3442 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -2.5154 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 0.9828 -0.4906 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4527 1.1310 -1.9864 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1165 -1.0848 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 0.3231 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -3.4071 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -2.5437 2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2282 0.1606 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -1.1582 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.2497 -3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 1.9347 -2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -4.3271 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -3.4637 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -0.4911 -3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -4.3554 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 1.7073 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 3.6759 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 4.0589 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 4.9691 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 3.6017 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 3.6186 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 2.8287 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 1.8333 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 0.9599 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.3873 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -1.2174 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 -0.1921 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -1.9742 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -1.3491 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.7645 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.9407 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.3724 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 1.9719 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 1.6291 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -1.6183 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 0.9053 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -3.3925 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.8540 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -1.7378 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 0.7748 -4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 1.4114 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 2.9213 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 2.0725 -3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -5.0203 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -3.4841 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -5.0704 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 -0.0082 -3.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9423 0.4023 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -0.0425 -5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 70 1 0 0 0 0 5 31 1 0 0 0 0 5 71 1 0 0 0 0 6 31 2 0 0 0 0 7 37 1 0 0 0 0 7 72 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 18 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 34 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 37 2 0 0 0 0 32 62 1 0 0 0 0 33 37 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 126809 > 1.2 > 1 10 30 49 36 12 11 7 18 24 22 15 39 37 33 3 28 5 19 51 46 27 50 6 17 23 26 9 48 4 32 34 14 20 43 40 21 31 13 2 25 38 41 44 42 47 29 16 35 45 8 > 51 1 -0.57 10 -0.99 11 -0.73 12 0.36 15 0.3 16 0.57 17 0.57 18 0.33 19 0.36 2 -0.57 20 0.14 21 0.14 22 0.57 23 -0.14 24 -0.14 25 0.36 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.66 32 -0.15 33 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 4 -0.68 47 0.37 5 -0.65 53 0.36 54 0.36 55 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.4 71 0.5 72 0.45 8 -0.66 9 -0.73 > 15 > 16 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 31 anion 5 8 12 13 14 15 rings 6 23 27 28 32 33 37 rings 6 24 29 30 35 36 38 rings > 38 > 5 > 0 > 0 > 0 > 0 > 1 > 8 > 0001EF5900000001 > 86.362 > 81.261 > 11578080 2 17970353839490906004 1361 2 17346883346997517804 13617811 41 18113342999074702685 13636023 20 17916285191838642017 13642711 20 18341889693246976471 144659 39 16732984227778621071 19315092 285 15123516865594431398 20764821 26 18339940306417527498 25223398 141 17750230473507133507 3298306 158 18333726910179328707 463206 1 16845285090186754141 513532 50 18131631154013969434 66674814 147 17346876736979591598 6669772 16 18341603858514274875 77296 10 16128384731285221353 > 721.01 12.96 4.5 3.53 19.02 3.71 -4.26 -5.88 -4.44 -1.09 2.12 -2.94 -0.72 1.92 > 1516.626 > 403.3 > 2 5 10 $$$$