70322700 -OEChem-04252413103D 45 47 0 0 0 0 0 0 0999 V2000 6.3496 -0.0001 -1.7520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -0.6133 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 2.0254 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.4929 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 3.3950 0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 1.7888 0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -2.2199 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 1.0782 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -1.6657 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 0.3754 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -3.3434 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.4156 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 0.0624 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 1.6960 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.8328 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 2.7005 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 -3.8647 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -1.0151 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 3.0284 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.3288 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -2.2202 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 -0.8473 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.7390 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 2.0044 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -2.0524 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -2.5785 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 -1.4078 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -1.2966 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -2.4513 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -2.9824 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -4.1678 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.9720 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 3.7292 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -4.2616 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 -4.6694 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2210 -3.0705 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -1.1689 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 3.8219 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 0.6045 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -2.7651 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 -3.6772 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 1.0181 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 2.7678 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 2.2276 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -2.4685 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70322700 > 1 > 1 48 15 38 54 12 31 63 21 16 20 53 5 19 60 67 46 56 62 22 7 52 42 14 35 49 34 50 51 6 66 23 24 13 37 44 43 40 32 9 55 33 68 36 25 11 57 8 39 47 30 65 17 29 41 26 18 3 28 61 2 58 27 64 4 10 59 45 > 29 1 -0.18 10 0.08 12 0.31 13 -0.15 14 0.08 15 0.41 16 -0.15 18 0.1 19 0.47 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.28 25 -0.15 3 -0.36 32 0.15 33 0.15 37 0.4 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 45 0.15 5 -0.62 6 -0.62 9 0.28 > 7 > 9 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 6 15 cation 3 5 6 19 cation 6 18 20 21 22 23 25 rings 6 5 6 8 12 15 19 rings 6 8 10 12 13 14 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04310A0C00000001 > 94.6436 > 45.847 > 10050765 1 18411417358511609953 10906281 52 17914342277293072189 114674 6 18045491173824269651 12236239 1 18043817472682663388 12553582 1 18125140667897053488 12788726 201 18054790581484825408 13140716 1 18342733005801606185 13533116 47 18054511576415009779 13540713 4 18267566057378962777 13631057 29 18407764742181608894 13690498 29 18409730681477101791 13911852 28 18195241342582955431 13955234 65 17911515711965082457 14251757 5 18266172833948036525 14790565 3 17836648517773841529 14863182 85 17758672634884699901 14866123 147 18409729522627410715 15250474 111 18042675118366343738 15475509 84 17845666949148141065 15927050 60 17621600944229626966 17138139 8 17967808328185846154 17492 89 18339636871505075851 17909252 39 18339081591952048794 19319366 153 17896599470998381259 20165401 70 17980765162846359151 20775530 9 18270954751925332255 21049683 271 18192438678273058140 21279426 13 18262500599347183391 221490 88 18411693318185433488 22950370 63 18411704261830629954 23557571 272 17558831677058216204 23559900 14 18340752784938228704 238078 22 18341051818083772872 3004659 81 18118683219729167478 329604 57 18407761447862701582 335352 9 18270110198684648309 3421961 26 18267582601460728659 3737641 26 18196089078409859979 439807 62 18260547831434934535 44880168 125 17346604062513106014 5104073 3 18272926124507214736 5309563 4 18411417353963584483 5486654 36 18412827980310583947 6669772 16 17837776995431091284 67856867 119 18262514777086682320 6823239 73 18341880897095406176 70251023 43 18263363745396102539 8217 86 18409735096766856622 8863177 126 18410856594558846851 > 489.68 14.52 4.72 1.05 1.17 0.76 0.16 16.06 3.07 -5.78 -1.33 0.97 -0.09 0.59 > 1039.153 > 274.7 > 2 5 10 $$$$