70524462 -OEChem-05092412343D 59 61 0 1 0 0 0 0 0999 V2000 7.8346 1.3794 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 2.6059 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 0.1848 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -0.7501 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -0.7097 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.3627 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -2.0292 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -3.3089 0.3772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -0.6592 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.4962 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -1.9772 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 0.5498 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -1.9162 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 0.3063 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 0.3399 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2485 0.5639 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -0.8104 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 0.6454 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 1.8413 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 0.3121 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -2.0440 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.9049 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 1.4740 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.9459 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 1.4416 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 0.2305 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 3.0156 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 0.3066 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -0.5163 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 1.4646 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 0.3769 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -2.1945 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -2.8086 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.3372 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 0.8335 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -1.8552 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -2.8626 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -1.6271 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 0.1074 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 1.3093 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -0.6063 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -0.2830 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7405 0.6817 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2648 -0.2346 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 1.5384 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 2.0304 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7595 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 2.7194 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7855 1.2260 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 2.4318 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -1.8787 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -3.3675 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 -4.1025 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 3.9547 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 2.2662 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 3.1842 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5221 0.2577 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 1.2675 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 -0.5155 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 70524462 > 1 > 3 74 21 34 61 27 29 40 15 49 36 51 26 28 68 63 81 13 44 69 39 57 11 67 52 65 16 58 75 25 30 14 45 22 66 76 53 19 62 37 77 56 43 33 80 6 55 50 70 71 10 31 73 20 48 7 72 41 17 47 42 82 38 5 35 59 9 64 54 4 8 12 46 60 79 24 2 23 18 32 78 1 > 28 1 -0.68 12 0.37 13 0.37 14 0.27 15 0.28 17 0.72 2 -0.36 20 0.31 21 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 38 0.36 4 -0.84 49 0.4 5 -0.9 50 0.15 51 0.15 52 0.4 53 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 > 8.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 8 donor 3 16 18 19 hydrophobe 4 4 6 7 17 cation 6 20 22 23 24 25 26 rings 6 4 9 10 11 12 13 rings 6 6 7 17 20 21 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 04341E2E00000003 > 101.7381 > 60.931 > 10 15 18187088377525118384 10319926 262 18338229492067878416 10369192 42 17775290439732558045 10411042 1 17904770226285316435 10835480 77 18272367542936498228 11181472 205 15481570593538560555 11315181 36 17894633694647258503 11408170 108 13479132381129859161 11991303 11 16128367216645842524 12082328 90 16200154287926287565 12838862 33 18336536162730927693 13073987 5 18115029593765581187 13911987 19 16773794783919035047 14251764 18 18186519916854362662 14598715 104 18341038653808895096 15021287 119 16950287320983809941 16989713 51 17558828635704978654 18608769 82 18410580625946825291 20281389 69 18411420592246755418 20511986 3 18409721829512736790 21033648 29 18335420119900818053 21130935 74 18336548213834966018 21150785 3 12463569604426911864 21315759 40 15285366132338290539 23559900 14 18272086132052000945 34797466 226 17274830134132082894 3545911 37 18412832373635080567 4073 2 18114471145149376562 44249763 50 17845644958709713638 504843 32 17060051609951061670 5104073 3 18261676965256635083 5364581 5 18194399120279800688 5758199 1 18201443570824412234 58902169 19 14764342752345337832 59682541 35 18410302423935284347 5969126 39 18199181979155835823 636775 72 18272086102125029800 999808 66 10953739984480634296 > 533.71 24.62 2.58 1.17 28.32 0.29 -0.29 -14.89 -7.09 -3.47 0.34 1.03 -0.46 2.18 > 1116.83 > 302.3 > 2 5 10 $$$$