93184 -OEChem-10091914333D 61 65 0 1 0 0 0 0 0999 V2000 -3.2929 0.7397 1.0867 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 -2.5535 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7119 0.3928 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2829 -1.6622 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -1.1454 1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -0.1168 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.3438 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -1.2830 0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -1.3292 -0.3358 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -1.0646 1.1799 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0838 1.0457 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 -0.1559 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6935 -1.9544 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9207 -2.0780 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8628 1.1310 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 2.3661 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8948 -0.5831 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -0.9723 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -0.3192 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4581 1.1798 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -0.6623 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 0.3872 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 0.9804 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 -1.0548 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 0.2144 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9695 -0.9410 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 0.5054 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -0.3785 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 1.6913 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 1.9907 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 -1.8293 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.5375 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.0678 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 3.3671 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 3.9056 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -1.4576 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 0.0329 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -2.9132 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 1.9190 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9165 1.3739 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 0.1894 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.3502 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 2.5792 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 3.2104 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -1.1411 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -0.7453 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6565 0.1318 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 0.9627 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3993 0.4398 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 2.0577 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 0.7705 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4252 -1.7510 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0734 -1.3648 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 1.3967 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 1.0480 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 1.5933 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -2.7309 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -2.2206 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 3.4869 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 4.0194 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 4.9771 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 93184 > 1.2 > 28 300 372 133 132 25 107 273 264 54 9 433 195 258 308 12 476 7 153 209 452 127 319 223 63 186 119 419 382 143 366 66 287 168 455 328 151 21 16 148 280 73 449 265 171 180 434 31 4 129 22 532 447 61 97 33 104 412 103 271 29 290 14 268 42 248 429 500 80 260 296 225 23 327 340 38 106 277 278 208 410 212 76 496 292 68 52 43 194 26 174 50 458 448 3 120 232 244 311 396 371 375 10 259 289 224 118 219 1 2 400 492 17 364 255 46 8 145 95 144 378 418 128 384 507 59 427 205 85 126 41 49 110 112 474 206 5 450 172 67 355 416 267 462 383 117 359 387 494 513 > 42 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 23 0.14 24 0.14 25 -0.14 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 45 0.37 47 0.5 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.23 60 0.15 61 0.15 7 -0.57 8 -0.59 9 -0.65 > 9.4 > 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 4 8 10 13 14 rings 5 22 23 24 25 26 rings 6 20 29 30 33 34 35 rings 6 25 26 27 28 31 32 rings 7 1 8 10 11 12 13 14 rings > 35 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 00016C000000001C > 103.9367 > 74.926 > 10930396 42 18261938735793855792 10940486 97 18129098007845862942 11991303 11 12967117337692491972 12104220 1 18059294257952414225 12166972 35 18201725080804290561 12516196 113 18409731763671644758 12788726 201 17968937474934483072 13383665 225 18264794120552531076 13560911 43 18334295379814708393 13811026 1 18413387622553845692 14028597 1 17385998430427736816 14068700 675 18272652368098742745 14294032 229 17533220765476390028 14394314 77 18335140830545847513 14856354 85 16008754619282953059 15183329 4 17240204335219671650 15276724 80 18337388219575435894 15461852 350 16343699958816853919 15849732 13 18272652354986851215 16087824 20 18262233301868190989 17492 89 18049727618312709443 17980427 23 16343439348443251009 18336668 15 18261116270709890789 18608769 82 18412257321281658968 18681886 176 18341889723596428291 20238998 120 18413670231808812432 21150785 3 11887952160167223794 21792961 116 15502365717226771382 23559900 14 18270396217762378241 23576562 1 13757771751326623192 24771293 8 18343590633340003632 24893992 56 17676210208738323011 249057 3 18411136974593534799 3383291 50 18261401074286373355 4073 2 18339646741309001106 4258327 124 12462990191853847962 552612 73 18130496501370193672 59755656 520 10087637079264742872 6009941 240 16805612451567004633 6703917 75 9439401371930866528 7226269 152 17967535662112601520 > 678.96 22.93 3.16 1.37 19.86 2.64 0.05 -7.21 4.78 -2 -0.96 -0.39 0.2 0.24 > 1469.554 > 374 > 2 5 10 $$$$