40636701 -OEChem-04192423083D 57 59 0 1 0 0 0 0 0999 V2000 0.6261 -2.3392 0.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -2.8080 1.6449 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -1.5583 0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 2.4518 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 1.9812 -0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -1.2647 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -0.8051 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -0.3677 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2596 -0.2350 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 -0.6467 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 1.1078 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.5383 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7642 -0.6234 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 1.1281 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9108 0.7260 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -0.2645 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 0.3626 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.6331 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -2.4339 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -0.7177 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 0.2133 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 -0.8115 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -0.4837 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -1.5822 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 1.5923 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 3.8535 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 4.6199 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -0.1232 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -1.6486 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7441 0.0427 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 1.9001 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 1.3530 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 1.3304 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 1.0157 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6732 -0.8378 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 -1.4168 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 0.4475 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 2.1320 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1639 1.4931 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7426 0.6851 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 1.3253 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 0.5712 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -3.1545 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -2.9848 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -1.5389 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 0.1500 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -1.0622 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -1.7907 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -1.4822 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9858 -0.0001 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 -0.5869 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.0689 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 4.1462 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 4.0657 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 4.3225 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 4.3991 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 5.6975 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 40636701 > 1 > 1 30 42 7 53 73 41 60 48 26 79 72 57 71 51 82 64 25 61 83 50 59 11 78 35 19 63 47 4 6 66 33 43 45 80 24 68 37 65 14 62 9 39 17 23 49 22 81 56 29 84 27 20 13 28 46 74 5 18 75 32 85 55 76 38 31 69 34 44 40 67 52 70 36 54 58 16 3 10 21 12 15 8 2 77 > 20 1 -0.08 12 0.18 16 -0.18 18 -0.14 19 0.46 2 -0.38 21 -0.09 22 0.1 24 0.5 25 0.81 26 0.28 3 -0.56 4 -0.43 48 0.37 5 -0.57 52 0.37 6 -0.73 7 -0.49 8 0.28 9 0.3 > 10 > 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 16 18 21 22 rings 6 3 8 12 16 18 19 rings 6 9 10 11 13 14 15 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 026C111D00000001 > 68.4563 > 45.766 > 10050765 1 18123748927042675663 10906281 52 18337126582804914375 11089746 13 18130786771764225058 11421498 54 12324229551615006551 12107698 1 18272646853682345141 12166972 35 18131631201506250441 12236239 1 17989203729282388647 12516196 113 18413387618263990614 12549972 3 17970356021128129081 12788726 201 18189894219376988282 13140716 1 18264210382097241497 13402501 40 18260828194251901359 13540713 4 17972880538601682995 13590594 115 18410859815732266481 14068700 675 18131630075861289745 14170010 4 18411696612794426177 14251764 18 18408601457276263819 14347329 18 16589406637165709461 14394314 77 18339648819936087577 14790565 3 18336834194685628380 14849402 71 18338239361919262929 15081414 286 18341055116465441599 15131766 46 16197868502611331560 15183329 4 18408601453107721699 15475509 8 18058748908816448820 15849732 13 17632857533636251349 15927050 60 17837770393897116876 1601671 61 18410012130599514542 16087824 20 18338518517624300189 16728300 4 12174242886365541908 17980427 23 17774738497084270033 18608769 82 17895483626385438467 18681886 176 18202274836222675763 19319366 153 17675920976202084034 21033648 144 18263633126003247181 21033648 29 17845923126076537482 21150785 3 17489867150214115175 21279426 13 18190737527489217623 21304253 13 18343581854627362736 21641784 216 17896617097591442404 221357 26 18408878521748491973 23559900 14 18339636845413362995 23569943 247 17984150253561830535 24771293 8 18058433452697191952 24771750 20 17973177393413474796 3004659 81 17967813800248571458 3178227 256 18260843579162158307 335352 9 18408604781807564262 34797466 226 16988843903598150374 34934 24 18408038511591832434 4073 2 18041565839908901690 4340502 62 16008750191124204874 59755656 215 18335705997330140934 6328613 192 18261118512107644036 67856867 119 18200870786076468985 > 535.78 16.13 3.76 1.08 9.62 4.54 0.09 -1.74 2.15 -2.21 -1.57 0.4 -0.26 0.5 > 1087.698 > 315.3 > 2 5 10 $$$$