10219 -OEChem-05042402213D 75 79 0 1 0 0 0 0 0999 V2000 3.8868 -3.4617 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -2.8525 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 -0.9109 -2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 -1.7050 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 2.4946 -0.3848 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6933 0.5049 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.9220 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3600 3.2534 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4263 1.2481 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9792 0.8238 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 3.5868 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 1.4640 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.8831 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 4.4180 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.1392 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.1986 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0012 1.8533 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 0.4447 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.2856 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 5.6877 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -1.1843 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.5773 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -0.5715 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.7316 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -0.6758 2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.1874 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -1.8829 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -0.3754 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 -1.1921 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 -0.8466 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -1.2483 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -3.8226 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -3.5488 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -2.1237 -3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 -0.7382 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0965 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 3.1311 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 1.4539 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -0.0747 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.5529 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 4.4820 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 3.8101 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 1.2943 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 2.2447 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 3.8587 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 2.9697 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 4.1999 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 4.5895 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.6375 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 1.9267 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 2.0795 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 1.3677 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 6.1242 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 5.5182 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 6.4426 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -1.4517 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 -0.3753 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.5239 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -0.3332 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 0.1932 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -1.5728 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 -0.0877 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -1.5137 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -4.8676 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -3.7233 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -3.2020 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -4.2905 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -4.0679 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -2.8557 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -2.9669 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -2.0223 -4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -2.3087 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0482 -1.2555 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9106 0.0068 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2443 -0.2472 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 33 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > 10219 > 1 > 1 4 3 2 > 34 1 -0.36 11 0.27 13 0.27 15 -0.14 16 0.41 17 0.14 18 -0.14 19 -0.14 2 -0.36 21 -0.15 22 0.27 23 -0.15 24 -0.14 25 0.14 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 0.28 33 0.28 34 0.28 35 0.28 4 -0.36 5 -0.81 52 0.36 56 0.15 59 0.15 6 -0.9 62 0.15 63 0.15 9 0.41 > 9 > 13 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 15 18 21 23 26 27 rings 6 19 24 28 29 30 31 rings 6 5 7 8 9 10 11 rings 6 5 9 13 15 17 18 rings 6 6 16 19 22 24 25 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 000027EB00000001 > 131.4143 > 66.045 > 10319926 262 14979688679912662675 10622 236 18271803497486809147 11135609 149 18266715000802853453 11135926 11 18119548749912599956 117089 54 18056211167968032166 11991303 11 17755585936468367389 12107183 9 18197794219356080177 12166972 35 18059291071655749361 12342043 65 17388845229430424721 12633046 712 17898315985270207369 13533116 47 18271246113679147976 1361 2 18338794644864781370 13690498 29 18193576471276516540 13911987 19 17899719017968815412 14340393 91 18337106757489174605 15183329 4 18260829311075254313 15320294 125 17203611514990435239 15361156 5 18119551872226879500 15721738 15 17604419700466455154 16628084 112 17753893809958863329 18393751 57 10735875063046947281 19301676 85 17256528517695139791 19304144 158 16374687649736805228 19315092 285 17917990594550065160 20775438 99 18052515944992735102 20775530 9 18265623095888829768 208703 8 18341895143639778430 21033650 10 15719396113724895521 21133410 171 17611702844335694722 21458453 9 12607114197043556525 21703447 108 18410285909665276944 23559900 14 17387129982685931821 23569914 152 17612559286816202455 24771750 20 17176325123217716109 25269216 80 14707792700370054979 314194 84 18340491161410746584 34797466 226 16950564445158669109 3729539 64 18260263045370599043 3882209 13 17318704904283257962 397830 11 11671775022861429453 4015057 19 18262801890659348097 44880168 125 17624708855785243298 46194498 28 17097222850673913133 504843 32 17040917040958324644 513202 73 18269282274274373884 5309563 4 18409736119095400706 59025328 239 18270948137570389981 613672 6 18333728044171826032 6201460 15 17630308964447353135 70251023 43 18410854339606298312 > 686.84 17.93 5.54 2.22 12.49 5.72 -0.19 -19 7.48 -8.09 0.83 3.61 -2.06 -1.25 > 1465.176 > 381.7 > 2 5 10 $$$$