69302694 -OEChem-05062403373D 50 52 0 0 0 0 0 0 0999 V2000 -1.4920 2.3277 0.8356 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.3624 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -0.5360 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6105 -1.8612 1.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.4890 -0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 0.2170 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 0.6716 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -0.9789 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -0.1445 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.5073 1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -0.7049 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -0.4753 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 1.8322 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 1.0625 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 1.0869 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.1032 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 0.6671 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.6576 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 1.5837 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -1.0660 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.1753 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -0.1494 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -3.2352 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 0.4624 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 1.0284 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.7114 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -1.8143 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.9009 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.7316 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 -0.7642 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -2.3996 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0762 -1.0132 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4468 0.0748 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 -0.7981 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -0.1295 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -1.3546 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 1.4962 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 2.6003 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 2.3270 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2934 -2.1933 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 2.7101 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -1.3355 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 2.6279 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 1.9417 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -3.3510 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -2.9264 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -4.2230 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.0193 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 0.8430 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 1.2640 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 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 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 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 69302694 > 0.8 > 1 97 77 69 28 72 88 19 63 25 36 33 102 94 12 66 48 54 45 3 74 38 11 42 15 80 90 62 7 47 24 73 18 21 13 86 10 92 85 59 78 64 68 79 95 58 87 23 5 96 89 57 76 61 101 43 20 52 41 6 40 65 93 22 39 81 99 50 91 14 49 55 30 16 32 70 53 75 31 4 67 82 2 98 35 83 37 84 51 17 34 9 100 60 44 71 56 8 46 26 27 29 > 24 1 -0.08 10 0.27 11 0.27 14 0.2 15 0.17 16 -0.11 17 0.05 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.36 4 -0.9 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 7 0.18 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 7 12 13 hydrophobe 5 1 5 14 15 16 rings 6 17 18 19 20 21 22 rings 6 4 6 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042179A600000001 > 76.6114 > 45.675 > 10 15 18335411431472239648 10835480 77 18336818706553764588 11089746 13 9439403506134149208 11595378 159 15626235567450844979 11796584 16 18040712576447114763 11963148 33 18336540599433209778 12166972 35 17821449080112202092 12236239 1 16773795930685774337 12553582 1 17917135148469957364 12596602 18 16486687082132705555 12616971 3 17489584606054421568 12633257 1 15769773572193929353 13103583 49 17774458173738880995 13288520 33 17822008735872698917 13402501 40 18334861644733945227 13544653 18 18412829079469043509 13617811 41 16588023507615374935 13673619 4 18187368774644632809 13685833 64 18336270132556885859 14251751 18 18040439918495118827 14251757 17 18260829263287568067 14386348 63 18335139808390564491 14617045 38 18342178873204982086 14765038 42 17632301219724066266 14840074 17 17632295678867880862 14849402 71 16629388324821735360 14910302 57 17386280974582531687 15510800 12 17968953018875496947 15537594 2 17989484126116553622 15927050 60 17478612768963791996 17492 89 18127975196368645718 17844677 252 18040437693612804869 1813 80 17917162661988803333 19377110 9 17917705782636686994 193927 3 18341902857099737652 200 152 18201431459327997240 20645477 70 18341605976154594150 21033650 10 16155119270736399340 21054139 6 16950279628860841514 21150785 3 16877946062158328916 21267235 1 18201442463455981988 21521721 280 18131068294903506656 21623969 137 18412829096765106510 221490 88 18268995285155877262 22393880 68 17823130129710131594 23557571 272 17894344462748998285 23559900 14 18113892797616619765 239999 70 18114180869567781440 26918003 58 18408602565171948529 2838139 119 9655579578498934611 3004659 81 17968094256700367392 314194 84 18201714076638960013 3178227 256 18343581872265622368 329604 57 18334298677726930032 345986 75 17489307430149778739 3737641 26 17988370256503128438 4073 2 18334577893287001600 4325135 7 17603589672714403012 46194498 28 17968095352297109388 4921388 177 17603587404971728817 5104073 3 18057882451310639768 59755656 215 18335706048373811394 6328613 192 8862648145693681218 6376802 90 17898000235985015276 9862886 166 17967817175622809386 > 476.06 14.9 2.53 1.35 5.99 0.98 0.26 5.38 -2.02 0.82 -0.13 -2.08 0.04 2.07 > 997.502 > 274.2 > 2 5 10 $$$$