46902089 -OEChem-04262402583D 80 84 0 1 0 0 0 0 0999 V2000 -1.4132 0.3611 -1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -1.6926 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 1.8679 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 2.5413 -2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -1.6170 1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 2.4538 1.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 -2.8313 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 0.4806 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6285 -0.4781 -0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1092 -0.8145 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8610 0.5397 0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5420 0.8523 -0.4004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3564 -0.3161 -0.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6670 1.7582 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -1.6915 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4740 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 0.3949 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5494 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -1.2532 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.8600 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.1294 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -1.7593 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -0.8472 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -1.2052 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 1.6847 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 -1.1304 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 1.6538 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 0.3073 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 1.8451 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 1.6303 -1.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2787 2.1685 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -1.8898 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 2.1903 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -2.4926 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -2.0626 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9290 -2.3037 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.1105 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 1.0628 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 1.3105 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 2.4100 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 2.3378 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -2.3581 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -2.2943 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.0634 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 2.4364 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -2.6358 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -1.3233 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -2.1347 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.7474 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 1.6188 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 2.8848 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -1.1932 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 0.3784 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -0.0313 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.2461 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -2.2466 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -2.5732 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 -0.6763 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -1.7177 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 -2.0518 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -0.3667 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.4013 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -0.4860 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -1.9467 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 2.5687 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 1.7652 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 1.5976 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 1.2277 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 0.1521 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -0.5223 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 0.6021 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 2.3948 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 2.1541 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 -2.1533 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -3.5815 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 -1.0046 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8980 -2.0374 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7811 -1.7122 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 -3.3629 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 -2.6388 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 73 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 35 1 0 0 0 0 7 80 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 46902089 > 1 > 1 34 30 28 32 49 39 47 14 21 3 10 17 45 41 7 33 25 26 20 43 31 46 29 22 19 48 35 38 36 13 16 2 24 15 11 23 6 18 8 37 27 5 42 4 12 40 9 44 > 20 1 -0.56 13 0.28 2 -0.43 25 0.42 26 0.28 29 -0.28 3 -0.43 30 0.7 31 -0.14 32 0.66 33 0.71 34 0.06 35 0.28 4 -0.68 5 -0.57 6 -0.57 7 -0.68 72 0.15 73 0.4 80 0.4 > 8.6 > 13 1 1 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 3 17 27 28 hydrophobe 5 1 12 13 20 25 rings 5 3 29 30 31 33 rings 6 10 11 17 18 23 24 rings 6 8 9 10 11 14 16 rings 6 8 9 12 13 15 19 rings > 36 > 6 > 3 > 0 > 0 > 0 > 1 > 1 > 02CBAB4900000001 > 126.0307 > 66.078 > 10 15 17967817124505571308 10906281 52 17988086595345807388 11007060 377 18186799171533603889 11578080 2 17988093179799613275 12107698 1 18337387252864753515 12236239 1 14635162174758813796 13782708 43 18342178877431624158 13811026 1 18343298158666984110 13947920 75 18113616790175156947 15131766 46 15766658806445678425 15183329 4 18187362125581578050 15799311 1 17822007584557720114 18608769 82 18341610447241851350 19377110 9 17022623066157769938 21033648 144 18340762633324450237 21033648 29 17917698116188667778 21236236 1 18409729565065049159 21792961 116 17988647381315836302 23559900 14 18342168956268050176 25269216 80 18114761416086922358 2747138 104 18264219164984225746 3383291 50 18187650271107418755 350125 39 18271807972921716470 397830 11 18340766031133983472 4073 2 18342177739106444060 4340502 62 17531530876475957408 469060 322 17312821581140140743 5080951 261 18336811040664297687 5104073 3 18341885273894102850 6081469 158 18201998889533714551 > 699.78 18.6 3.14 1.67 6.61 0.08 0.04 -3.23 2.69 -5.61 0.16 -0.35 0.1 1.91 > 1485.294 > 390.5 > 2 5 10 $$$$