64971 -OEChem-04192423483D 81 85 0 1 0 0 0 0 0999 V2000 -7.0556 1.1972 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -2.7463 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.1664 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -0.9517 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8148 -0.8125 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3215 0.4773 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6849 0.2334 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8561 0.5186 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1252 0.3112 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6313 -0.4948 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8142 -1.0635 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5666 -1.9249 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.5042 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -2.1812 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.5963 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.9122 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -2.0779 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.4343 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.2522 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4221 1.9464 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.5530 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.3468 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.7184 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 0.6430 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.2424 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.0391 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9438 2.0515 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.6362 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.9992 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -1.2876 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.6807 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.9381 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 3.6749 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.8262 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.5899 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.1679 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -2.9518 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.6810 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 1.2693 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 2.5060 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -2.8689 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.6711 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.0790 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.2615 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.6021 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.3287 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -3.0735 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -1.7945 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.1917 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 2.2710 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.6726 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.5310 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9144 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.7456 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -1.0901 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.6019 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.2093 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.5951 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.4522 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.4786 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.2598 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.5630 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 0.7858 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.8104 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.3131 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 1.9499 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 3.0637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -1.0982 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -1.9958 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -0.3583 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -0.9970 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -2.3563 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -1.1809 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 0.8164 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.4532 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.6108 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 4.0104 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -3.1313 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 4.7081 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.4808 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 75 1 0 0 0 0 2 28 1 0 0 0 0 2 79 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 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 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 64971 > 0.8 > 1 > 14 1 -0.68 11 0.06 19 0.14 2 -0.65 26 0.28 28 0.66 3 -0.57 31 -0.28 32 0.14 33 -0.3 75 0.4 79 0.5 80 0.15 81 0.15 > 4.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 18 29 30 hydrophobe 3 2 3 28 anion 5 9 11 19 23 24 rings 6 4 5 6 7 13 15 rings 6 4 6 8 10 12 16 rings 6 5 7 9 11 14 17 rings 6 8 10 18 20 26 27 rings > 33 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0000FDCB00000001 > 156.1044 > 55.971 > 10595046 47 18412543253832750445 10906281 52 17845671308439432807 11089746 13 18334858316291941878 11578080 2 17459487700136781056 12107183 9 18049721815283696890 12166972 35 18059858329434910522 12236239 1 18187364303198718027 12403260 363 18341048523564126193 12596602 18 18113618984682106995 12633257 1 18338232666033093330 12788726 201 17560810905029950161 13224815 77 17703794703935138466 13533116 47 17968372351796597458 13583140 156 18041290910440582080 13782708 43 17894630314366117571 13811026 1 18410008866804008771 13878862 14 18263062401447325012 14528608 73 18342460369482364940 14790565 3 18270683180947650813 15082195 135 18131357397077288718 15183329 4 18343300349711929221 15196674 1 18342176661454748653 15788980 27 18412263913592059187 17349148 13 18059856151527768963 17844677 252 18409455769310587105 18608769 82 18339365283959987427 18681886 176 18202844358003314066 20511986 3 18341883138899775860 20715895 44 18269272353222030477 21033648 144 18335411426317286460 21033648 29 17022890259835640933 21315764 268 18261669281918903413 21859007 373 17605260784555349149 22149856 69 17632307770103366771 22393880 68 18057893626546875492 23522609 53 17772780336148994617 23559900 14 18202008677268258318 255183 451 17771636650761623446 2838139 119 18271241720138828061 3004659 81 18412263917686436500 335352 9 18341618097222099798 3411729 13 18336543923884829696 34797466 226 17918001581012747125 3493558 16 18341339937217187073 350125 39 18411419523206477100 3680242 22 18339082579509443315 4058900 60 17897174726692312676 4073 2 18041847323369408698 4325135 7 18131069325257541221 4340502 62 17895472630720053586 474 4 18042409213220489532 5104073 3 18409736149249888649 5283173 99 18337389340657176869 6036956 94 16248555145826669772 6086070 43 18044074787993346788 67856867 119 18412822499410282384 8988823 20 18113894949189220766 > 661.52 14.54 3.13 1.49 11.4 1.46 -0.13 2.97 1.27 -3.35 0.03 -0.25 -0.32 -0.98 > 1406.262 > 366.9 > 2 5 10 $$$$