70676309 -OEChem-05052406183D 59 62 0 1 0 0 0 0 0999 V2000 -0.2599 0.8855 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 1.6482 1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 3.3189 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -4.7764 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 1.2381 -0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.9073 -0.5068 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.6028 1.1654 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -1.1280 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -2.4524 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0438 -1.4660 0.3465 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 1.0429 0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2461 2.0985 0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0266 0.7250 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0350 1.8173 -0.7748 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7282 3.0627 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.6854 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.5881 2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 3.7440 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.2878 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -2.3398 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -0.0793 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 1.9459 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -2.8658 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -0.1030 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -1.1777 -2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -0.0364 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -4.3504 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -1.3484 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -2.2762 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 0.1646 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 2.1500 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 1.4578 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 2.7147 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.8865 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -1.3741 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 3.0834 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 4.6602 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 3.4046 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 3.3721 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 3.5430 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 4.8264 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 0.6920 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -2.9220 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -2.5516 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 3.0218 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -2.3131 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -2.7143 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -0.6201 -3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -1.4598 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -2.0847 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 0.5111 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 0.5775 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -0.9546 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -4.5430 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -4.9369 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -3.1807 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6320 -0.6437 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 -2.3820 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -5.7247 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 27 1 0 0 0 0 4 59 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 21 2 0 0 0 0 8 29 1 0 0 0 0 9 28 1 0 0 0 0 9 29 2 0 0 0 0 10 28 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70676309 > 1 > 2 35 75 64 11 36 71 38 85 76 56 61 84 12 41 34 46 118 83 98 48 43 4 44 50 95 17 74 16 82 51 67 39 42 115 21 114 106 37 3 97 53 101 104 66 10 80 90 107 5 20 110 91 49 30 112 99 116 57 68 78 7 81 105 70 65 1 108 79 87 69 100 13 96 33 47 93 89 54 86 62 72 15 19 31 92 94 40 28 59 58 73 52 109 113 111 25 24 102 88 23 32 103 29 26 9 55 14 63 60 8 6 18 77 27 117 45 22 > 29 1 -0.56 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.54 15 0.56 16 0.27 19 0.27 2 -0.56 20 0.27 21 0.11 22 0.04 24 0.23 27 0.28 28 0.41 29 0.47 3 -0.56 4 -0.68 45 0.15 5 0.05 56 0.15 57 0.4 58 0.4 59 0.4 6 -0.81 7 -0.57 8 -0.57 9 -0.62 > 8.2 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 3 15 17 18 hydrophobe 3 19 25 26 hydrophobe 3 5 7 22 cation 3 5 8 21 cation 3 8 9 29 cation 5 1 11 12 13 14 rings 5 2 3 11 12 15 rings 5 5 7 21 22 24 rings 6 8 9 21 24 28 29 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 04366F5500000002 > 69.6963 > 87.422 > 114674 6 18265894842200391579 11578080 2 17968639549991014268 12160290 23 17052167815290538084 12422481 6 17843936322188396504 12553582 1 18128256683765612372 12633257 1 17988100906530135793 12788726 201 17910963435147549524 133893 2 17626904803759711564 13533116 47 18058733645283426161 13583140 156 18341320150502652549 13631057 29 18336836282139928814 14022347 108 17986118409375757132 14787075 74 18339932622979316140 14790565 3 17260469696046101093 14863182 85 17973444592203398165 14932702 115 17614602488747777108 14955137 171 17703802439646246132 15927050 60 17553762155550050876 17804303 29 18412553102409096741 17980427 23 10519693437221006682 18785283 64 18198619037554919680 19319366 153 18260834821308136550 20028762 73 16617298313061932783 20642791 105 17111273123376714520 21033648 144 11311475953970583123 21033648 29 16199580260978110995 21703447 108 18199172057743503237 22182313 1 18189599683890384493 23559900 14 18338514244121090141 238918 7 17549824833995448258 314173 41 18342463612372408604 350125 39 18410865348087330781 392239 28 18341608188606051282 463206 1 18334860463575935730 56638632 33 17899120634028247650 6433294 58 18336263453287108986 6823239 73 18341891922023416000 81228 2 17269210357945586732 9709674 26 18268708501631120421 > 543.44 9.6 5.42 1.63 8.55 1.45 0.32 5.06 -1.79 -4.48 4.21 -2.08 0.25 0.61 > 1154.692 > 303.3 > 2 5 10 $$$$