70789835 -OEChem-05142412343D 58 60 0 0 0 0 0 0 0999 V2000 4.3661 1.1651 -1.7163 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -3.3411 0.4052 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 0.4315 -2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 2.5831 -1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 0.8664 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 0.8774 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -0.8787 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -1.4385 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.1375 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 1.5935 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -0.6789 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 1.6775 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -0.5598 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 0.0619 3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.3603 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.0736 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.9893 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 0.4374 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -1.6254 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.9122 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.5672 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1718 0.9822 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6703 0.8059 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 -0.3384 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 2.1345 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -2.9111 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -0.2034 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -1.7133 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9007 1.9697 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -0.2891 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8544 2.0676 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 2.1600 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -1.7339 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -0.3278 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 1.3024 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 2.7290 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -1.1148 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -1.0066 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2830 0.4751 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 -0.9761 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 0.6242 4.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 2.1241 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -1.5640 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 1.0129 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -2.6730 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 1.7233 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 1.3788 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8293 0.3927 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0799 0.0828 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5459 -0.7181 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -1.0875 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9982 2.8654 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2798 2.5406 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -3.6542 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3563 1.2673 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4138 2.9314 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0708 1.5970 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -2.2436 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 7 28 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 70789835 > 1.2 > 1 114 84 38 41 19 113 109 107 74 102 71 59 72 70 48 69 91 111 67 50 34 82 32 47 112 96 90 44 54 21 76 63 92 23 103 60 77 55 40 98 83 93 45 39 31 99 85 94 104 61 29 97 22 3 68 33 58 46 65 86 79 101 51 27 75 116 108 95 64 24 15 49 36 106 8 117 80 78 37 18 88 6 2 73 20 25 28 26 87 62 14 57 4 9 115 43 81 53 35 10 13 16 66 110 7 100 89 17 52 5 105 12 11 42 30 56 > 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 24 0.06 26 -0.11 27 0.57 28 0.44 3 -0.65 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 54 0.15 58 0.37 6 -0.85 7 -0.57 8 -0.49 > 10.2 > 9 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 4 22 23 24 25 hydrophobe 5 2 7 21 26 28 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382ACB00000001 > 37.8189 > 45.689 > 10 15 17603878818914095957 10029044 110 17418374693164644977 10533779 1 14619644896611634738 10533779 47 15647055916057044409 10625338 131 18114744829303520573 10838868 160 18338797803080332625 11443803 9 18271796939990295679 11475781 23 17775007911755688655 11478447 147 15840970266145120529 11607047 141 17385444294158344580 11607047 191 17346301736361137818 12107183 9 18113612404855311234 12422481 6 18187357736473245790 12661589 4 8213881257937269380 12778500 126 18335132107962440344 12838862 33 18339633470318472597 13383668 40 18201155456941540406 13422730 43 18336545010954803835 13782708 43 12757426198130432355 14344974 52 17703784826897831761 14347424 109 17749384910473789508 14429380 56 15267341838482634664 14528608 73 11887687208014213722 14767858 380 11815900076092262578 15301273 46 13117993410272530151 15352257 5 13623525757840990288 15510800 12 8214135288357535217 1577012 14 17968100875492760703 15840311 113 18272365335181260410 16991971 28 8862936208849056651 1818759 1 8358251558939041105 18335252 98 11746935395858252106 19302320 297 18113627802492994253 20105231 36 11963388531498514025 20157964 124 15698006253852906862 20554085 129 18201433675573476451 20721686 146 17845087549744827512 21033648 29 17917708067649023662 21150785 3 12823295701993247435 21267235 1 8646766686879382679 21585481 151 12107791792380554217 21591340 7 18335415786568953735 21792934 111 18410292463405022853 23516275 100 16558460985455393768 23528521 120 16486678235560528577 23559900 14 18270137781054125558 24893992 56 18410295844324825049 255183 451 9079105662495886355 3146122 72 15625926686546074387 3918712 181 18342462585781143161 397638 26 18334572447874917675 44249763 50 17775280608167503519 445580 126 18408885110354826833 44880568 143 15051469154445232777 5104073 3 17823699857364682178 513202 73 16081633526736516406 5372103 7 16414904349180263432 54076057 127 13190635961502341910 5470011 282 14692853593107816677 57634706 306 16630232701847550410 58260988 647 15068894219064939152 6058803 2 17536040200519897358 6289498 60 17896046456296572781 636783 129 17895470307243662827 6712543 237 15213310763695114673 9831232 110 10881669222294341201 9980921 177 18261108526340225738 > 571.95 28.2 2.74 2.14 65.94 1.35 0.52 -23.69 14.09 2.88 0.17 -7.5 -0.74 0.02 > 1161.398 > 333.7 > 2 5 10 $$$$