53377423 -OEChem-05102418153D 49 52 0 0 0 0 0 0 0999 V2000 6.2689 0.2988 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 1.8150 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 -2.3039 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4504 -0.0348 -0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 1.8654 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.4744 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -0.2835 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -2.5332 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -0.4773 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -2.7863 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -1.8670 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -1.8069 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -0.4888 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -2.0942 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 1.3813 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 0.5742 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 0.6481 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -1.0315 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 0.2928 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 2.2215 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 2.2158 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 0.7756 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.2945 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 -0.9543 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 0.8676 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 1.0691 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 2.2127 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7713 1.7838 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7347 0.4089 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -3.4206 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -3.4120 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -2.0288 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 -2.0187 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -3.1322 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 1.6078 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 1.1325 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 2.8788 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1128 2.8814 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.5821 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8497 2.8606 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 1.5732 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 2.8895 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3864 1.5461 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7551 0.1341 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7543 0.1368 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 -1.2006 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 3.2302 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 2.3997 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4939 -0.3590 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 2 0 0 0 0 8 23 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 53377423 > 1 > 1 28 31 13 17 32 19 14 18 30 11 6 29 25 21 27 23 7 5 24 10 16 12 26 20 22 9 8 15 3 4 2 > 33 1 -0.43 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 0.28 16 -0.15 17 0.78 18 0.05 19 -0.15 2 -0.57 23 0.46 24 0.54 25 0.71 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.02 34 0.15 35 0.15 36 0.15 4 -0.28 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.41 9 -0.49 > 7.6 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 7 8 23 cation 4 15 20 21 22 hydrophobe 5 3 7 8 23 24 rings 5 4 26 27 28 29 rings 5 6 10 11 12 13 rings 6 12 13 14 16 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 032E798F00000001 > 70.835 > 50.832 > 10 15 18113336405824649193 10411042 1 17762055442218823370 10835480 77 18410575085058932331 11409948 41 15840726084875570316 11607047 141 17460024085448868106 12539765 74 17916873409416767639 12838862 33 18336813248193494157 13248334 5 18121781634010637274 13673619 4 10231757785962293051 14251764 18 18408318891620141343 14347424 109 18335134237902891122 14428016 86 18412829070630974650 14849402 71 18413390934844608209 15183329 4 17775287136628303283 15461852 350 17917710245150106887 1577012 14 18342450444361661047 15778101 99 18410012173417546023 15840311 113 18334298639151274774 16120349 18 18409726257475962132 16126227 98 18410575089722969699 16989713 51 17488453269505317799 1818759 1 8430317956499389656 19301679 30 12468902175454946762 19302320 297 18041000674327368524 20157964 124 18340770351311998350 20281389 69 18187082811331781951 20505436 4 18410848867407220779 20721686 124 17917716786765692246 21033648 29 18198610211728949080 21033650 10 14764082129535076315 21150785 3 16128657452780835653 21298829 104 18410012151910937893 21792934 111 18272080579714140482 22224240 67 17385724694945065883 23524908 199 17774730771334682798 23576562 1 16915926543682460713 24771293 8 18408324368141709925 306946 40 17313090927530310165 3178227 256 13912324594705661468 33532 11 9367340431971094073 3633792 109 18202007594931276594 4073 2 18259990383725074971 4093350 32 17918276424470360190 4169191 19 18410855443692422525 5080951 261 16371005269959085291 5470011 282 13901902345366169216 5758199 1 18407759231643317267 58260988 393 15936399010433433180 59682541 52 17274554152893434374 6081469 158 11959730456644751385 6328613 192 18413392020811333881 636775 8 8574438651403697368 > 547.54 28.12 2.85 0.71 23.78 0.66 0 -23.64 -0.27 -1.63 -0.01 -0.85 -0.27 0.01 > 1197.372 > 299.4 > 2 5 10 $$$$