54765747 -OEChem-04252411563D 52 53 0 0 0 0 0 0 0999 V2000 -5.0077 -2.2309 1.3828 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.6007 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 2.7672 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -1.2666 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 -0.6218 -0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 0.9429 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 -0.8684 0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -0.6567 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 -0.8099 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5222 -1.6449 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 0.6740 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9913 -0.7156 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 -3.0389 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.5169 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 1.7220 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.1340 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 2.5482 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.2941 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.3569 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 0.1027 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -0.2060 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -0.1117 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -0.9457 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 0.8648 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9326 0.9755 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 0.0928 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -3.4756 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -1.4644 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -0.8305 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 0.0043 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 -1.7333 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 -1.4809 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6095 -1.5641 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 1.4811 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 0.9056 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3207 -0.6237 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 0.1664 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4810 -1.6059 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 -3.7626 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -3.1914 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5887 -3.3298 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 3.5083 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -0.5347 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 3.1693 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -0.8707 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 1.7398 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 1.5434 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 1.7283 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7253 0.1373 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -4.3730 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5917 -3.7461 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 -3.1064 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 54765747 > 1 > 3 43 48 52 31 30 71 24 54 50 37 10 19 63 53 64 5 14 45 39 15 60 29 62 4 76 67 61 7 23 75 55 27 32 51 66 69 57 9 38 16 59 56 46 49 35 73 22 11 21 8 34 47 74 72 33 25 40 12 1 18 13 65 28 70 44 20 68 36 41 58 2 26 17 42 6 > 33 1 -0.33 10 0.27 11 0.28 14 0.09 15 0.63 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.54 22 0.09 23 0.41 24 -0.15 25 -0.15 26 0.16 27 0.23 3 -0.57 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.55 7 -0.62 8 0.27 9 0.27 > 11 > 8 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 6 14 16 17 18 19 20 rings 6 7 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0343A8B300000003 > 75.6067 > 40.596 > 10299344 5 16950278494641302258 10369192 42 8286202743180848409 10391435 84 18411975884553361906 106641 1 12319447814279894997 11273773 46 18408888408246677559 12592606 108 18201715171998389991 12643181 29 18334572451901164619 12760667 363 18131068221166505485 13668630 136 18335421249281797910 13685833 64 18342457041489280768 13885169 127 18342174414876266045 14216079 64 18272650121809306110 14251764 18 15626220230370342624 14344974 204 18120942956400777723 14420673 8 18335703871315508803 14856354 85 16660364805723165059 15183329 4 17749104469898408072 15230672 131 18113328705043818027 15419008 91 18262496174772044612 15510794 2 18336261335793814057 15510800 12 18200607929461266190 1754911 235 12251902594418808531 18335252 98 18130505255066806534 19841028 212 17895747380501335010 20105231 36 17385448739586679251 2026 5 18412826880620666943 20721686 56 18271247131871844495 21130935 74 18130223895379051267 21150785 3 15791731893110732716 21267235 1 18413673504146117212 21585482 310 18200610149948821926 21792934 111 18060411417558611520 22224240 67 15554443003223543628 23559900 14 18339917233410517369 28498 318 18342454816216258357 3004659 81 18260263057901949216 3383291 50 18412263943594196266 4107672 100 17458339715888099661 4169191 19 8142093065363728447 437795 83 11025782211769791959 439807 62 18335703819517334494 444769 64 18131067147809621967 465052 167 18272376399327906948 5470011 282 18113908161067676310 59682541 52 15357697445512320370 59755656 215 18335699416564121415 636775 8 18411430492874717670 6438161 24 18412822478431246892 6691757 9 15769494326527097327 9831232 110 18334013891752525014 9962374 69 17987785423706859404 999808 66 18410300215568024995 > 526.95 27.64 3.01 1.14 26.26 1.21 -0.01 19.51 1.53 -0.3 -0.93 -0.1 0.47 3.72 > 1080.698 > 306.2 > 2 5 10 $$$$