70034215 -OEChem-05082423483D 87 90 0 1 0 0 0 0 0999 V2000 -4.5512 -1.8721 -3.6798 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -0.2575 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.8440 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 3.0250 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 0.4964 -2.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 3.8964 2.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -1.6430 -3.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -2.7589 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -5.1657 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -0.0371 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 2.3863 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 0.8937 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 1.8047 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 0.1504 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 2.7655 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 1.1143 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 2.0228 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -0.9577 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4952 -0.0566 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.9662 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 0.8801 -0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4780 3.9310 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 3.7275 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 2.1894 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.3994 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -0.3393 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4858 1.3485 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 0.0003 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -0.7538 -2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 3.6885 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 5.3818 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 2.9823 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -1.6756 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 1.6723 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -0.9841 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 0.6821 -3.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.8222 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 -0.6460 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -1.7450 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -4.0383 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -2.9612 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -4.1079 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -3.5734 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -6.3669 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 1.5550 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 2.3876 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 1.2434 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8414 -0.5694 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -0.4315 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 3.3552 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 3.4750 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 1.7279 3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 0.5480 3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 2.7446 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 1.4217 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 -0.7901 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 0.7998 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 1.9586 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 0.7285 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 4.0266 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 4.4417 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.5416 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -3.0766 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -2.7327 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 0.4115 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 4.3724 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 2.6612 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 6.0994 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 5.5825 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 5.5865 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 1.9387 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5125 3.2360 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 3.0665 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 2.6787 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -2.0289 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 0.9629 -4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -0.8606 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 0.5846 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 3.7334 3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -3.0142 3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 -5.0165 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -4.4681 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -3.8573 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -3.0029 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -7.1609 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -6.6635 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -6.2942 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 78 1 0 0 0 0 6 30 1 0 0 0 0 6 79 1 0 0 0 0 7 29 2 0 0 0 0 8 37 1 0 0 0 0 8 43 1 0 0 0 0 9 40 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 38 2 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 40 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 70034215 > 1.4 > 2 21 26 24 35 17 14 28 37 9 30 29 32 18 11 23 5 33 16 20 19 6 22 31 10 36 8 25 27 4 15 3 13 12 7 34 1 > 43 1 -0.18 10 -0.66 11 -0.48 12 0.3 18 0.36 19 0.57 2 -0.56 20 0.06 21 0.34 23 0.3 24 0.57 26 0.57 27 0.12 28 -0.14 29 0.66 3 -0.57 30 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 -0.15 4 -0.57 40 0.08 41 -0.15 42 -0.15 43 0.28 44 0.28 5 -0.65 6 -0.68 7 -0.57 74 0.15 75 0.15 76 0.15 77 0.15 78 0.5 79 0.4 8 -0.36 80 0.15 81 0.15 9 -0.36 > 14 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 22 31 32 hydrophobe 3 5 7 29 anion 6 12 13 14 15 16 17 rings 6 27 28 34 35 36 38 rings 6 33 37 39 40 41 42 rings 7 2 11 21 24 26 27 28 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042CA32700000002 > 161.0443 > 76.224 > 10074138 170 18261114071274763489 10258939 38 17415529199171995135 11007060 377 18270397188294105513 11062273 23 18114189686904038523 11297750 10 17395560049957826027 11445158 3 17025755557468857213 12788726 201 18198036222997244729 140371 6 18267295607282692220 15131766 46 16414636115508858600 15200665 1 18338807714877979761 15361156 5 18130517332072303388 15968369 153 18271812345457035977 16114785 44 18341899584772826961 19319366 153 17832437397166107685 21639891 77 17972869543432885067 23559900 14 18336268951730854414 3380486 145 17764857388033214657 4409770 3 17896303883170546403 5080951 261 17603577577865347985 563151 248 17987526922874380613 57527585 103 18335139842967119825 613672 6 18122349235608143370 6371380 46 18122913023606948226 6691757 9 18115289108579685208 > 850.45 13.33 7.37 3.46 25.37 3.52 1.65 -6.95 0.38 -10.83 -6.02 -1.5 1.39 2.64 > 1790.088 > 477.5 > 2 5 10 $$$$