56926892 -OEChem-04252409493D 85 87 0 1 0 0 0 0 0999 V2000 1.0611 3.7702 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.0875 2.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -2.0815 -1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 2.8799 0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 2.2239 1.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -0.3743 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -3.3678 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 2.2033 -0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0944 2.4452 -1.5267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0935 1.8036 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 2.8015 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 2.2796 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 3.9483 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 0.9675 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.1275 2.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3884 0.3925 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 2.0149 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -0.1925 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 -1.4812 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -2.4443 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.2061 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -1.5999 -0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7923 2.7428 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -2.7232 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 1.4522 3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -3.8577 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -4.2789 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 -1.2881 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 0.6065 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -2.3734 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 -1.9250 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -0.9144 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 0.1507 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 -1.1171 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.4195 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -1.9025 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 0.7655 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 -1.5568 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -0.2227 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.1231 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 1.9977 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 0.7240 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 2.1708 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 3.8794 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 2.1559 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 2.9964 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 4.0925 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 4.5598 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 4.4122 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 1.1601 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 0.2228 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 0.9684 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 1.1727 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.3736 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 3.0647 -4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 1.6846 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 1.4350 -4.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -3.3819 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -2.0958 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -2.1751 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -3.0029 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.8120 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 3.4025 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 3.3154 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 1.9155 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 1.4841 3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 0.6903 4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 2.4207 3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -3.5669 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -4.7319 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 0.3696 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -4.3818 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -5.2524 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -0.4879 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -2.1626 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 1.6039 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -2.9206 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -3.4967 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 0.7853 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5175 -1.4812 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 1.1989 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -2.9455 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 1.8044 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 -2.3261 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.0466 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 2 0 0 0 0 3 30 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 71 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 17 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 29 2 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 22 60 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 32 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 33 1 0 0 0 0 29 76 1 0 0 0 0 31 34 1 0 0 0 0 31 77 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 35 37 1 0 0 0 0 35 81 1 0 0 0 0 36 38 2 0 0 0 0 36 82 1 0 0 0 0 37 39 2 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 M END > 56926892 > 1 > 1 21 22 16 6 26 20 8 25 18 12 14 4 17 11 23 13 15 2 7 19 24 9 10 3 5 > 43 1 -0.57 11 0.57 12 0.27 15 0.36 16 0.14 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 0.57 22 0.36 23 0.3 27 0.3 28 0.14 29 -0.15 3 -0.57 30 0.57 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.9 44 0.36 5 -0.66 6 -0.73 7 -0.73 71 0.37 76 0.15 77 0.15 78 0.37 79 0.15 8 0.33 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 > 6.8 > 11 1 1 acceptor 1 13 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 6 18 19 29 31 33 34 rings 6 32 35 36 37 38 39 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 0364A2AC00000001 > 96.8404 > 55.821 > 10032420 55 18340197475873577931 11421498 54 17167856452668235554 11513181 2 17841711012825845807 12107698 1 17132113546158265467 12422481 6 17981867951226974056 14068700 675 18060416919859467233 15975801 100 17895467021709068572 20764821 26 17905595606844245643 23559900 14 18271520996556214617 3493558 16 18050862309811268176 392239 28 18271537398540490932 42626532 9 17680443426609780610 4280585 95 18408323297750262984 469060 322 18114472167039635948 46939830 39 18261402203556615580 550186 83 17604412115696231477 6009941 240 18041002881977631274 > 765.07 14.11 4.99 2.74 5.83 0.44 0.09 6.1 3.75 -1.2 0.61 -0.51 -2.09 0.92 > 1570.209 > 436.2 > 2 5 10 $$$$