53301934 -OEChem-04252406183D 48 50 0 0 0 0 0 0 0999 V2000 -2.2124 1.7786 0.7383 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 2.9469 -0.3159 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 1.3151 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -2.2665 -1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -2.4754 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -1.4663 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 1.1297 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 0.3250 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.8384 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 -0.1237 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -0.7751 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 -0.0813 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 1.1735 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 1.9193 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -0.5865 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 -0.5045 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.5502 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 0.3641 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.8177 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 1.3097 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -0.4607 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -0.5801 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 0.3421 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -1.6147 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 0.2299 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 -1.7271 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 -0.8047 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5460 2.1622 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -0.6778 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.8436 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 1.9228 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 2.9587 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 -1.6597 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -0.3987 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 -0.0449 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4636 -0.1391 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6515 -1.5888 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3811 -0.0394 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.6227 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 -3.1299 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 1.5922 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 1.1037 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -2.3406 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -2.5319 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 -0.8971 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7936 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 2.8051 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 1.7557 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 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 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 53301934 > 1 > 1 26 19 50 29 15 38 45 43 34 21 52 47 39 5 7 27 46 9 2 20 11 22 49 41 16 40 51 37 30 31 12 17 8 18 35 28 25 3 6 42 32 13 14 24 23 44 33 53 48 4 10 36 > 33 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.56 39 0.37 4 -0.65 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.49 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 4 5 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 3 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032D52AE00000001 > 104.3673 > 66.124 > 10050765 1 17984694782325503177 10299344 5 18410293609691643018 10595046 47 18334576798682368416 10906281 52 18339938051332804498 10939801 23 18412263973938171572 11315181 36 18187367632526061065 11524674 6 16558744620383265759 11578080 2 12030969979861994251 12236239 1 18334576819597827680 12516196 113 18410009927497855552 12596602 18 17967817128151160025 12616971 3 18187076240311647162 12838862 33 18270379634318784553 13533116 47 17023180463019288674 13782708 43 15285937878068717280 14068700 675 18131064952649219737 14251764 18 18411418410092145605 14840074 17 18187366528165435364 14849402 71 18335147543437572425 14866123 147 18271519905756704559 15021287 119 18334015004085725157 15183329 4 18272089404769445117 15276724 80 18114180813660010084 15419008 47 14707206626359990110 15461852 350 17346871248829525549 15537594 2 18409162221165178066 15685185 35 17534642687968153868 15849732 13 18408041810215691709 16110190 28 18410012121840599484 18681886 176 18343292687559033713 19319366 153 17967245391349499930 20157964 124 17749109998597100872 20511986 3 18334847312881394884 21267235 1 18411703179382703465 21781055 127 16987464000027146713 23522609 53 18267047019050259496 23559900 14 17774428503329645576 23622692 88 18273494589441321125 3004659 81 18343584057945325560 3178227 256 18336839649494178011 335352 9 18343860035938624773 3383291 50 18342174484128726971 34797466 226 16845574245092705544 350125 39 18412824677370482993 397830 11 16055733516916625762 4017518 198 17346883351219191686 4073 2 17676494998754572674 4098825 35 17603299332561599413 4325135 7 18407761439715547484 5104073 3 17987516077807463827 5265222 85 17988081218041062414 54039377 194 18263642871574925834 559249 180 18411976932577934537 6328613 192 18411984693336360260 7226269 152 17418094300192319977 999808 66 17895204311571023459 > 544.62 21.54 2.48 1.16 9.93 0.64 -0.1 -1.03 0.68 0.96 -0.4 -0.07 -0.29 -2.99 > 1143.04 > 309.4 > 2 5 10 $$$$