67720070 -OEChem-04262404513D 66 68 0 1 0 0 0 0 0999 V2000 -6.4065 -0.7720 2.2553 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 2.6813 -1.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 0.2325 -2.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 3.9133 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.3361 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 0.4829 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.5467 0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6217 1.1965 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.9373 -0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7021 1.7153 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.5713 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 1.6258 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 0.2863 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 1.8499 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 2.8378 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -0.1913 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 1.8671 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -0.1180 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.6069 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 0.8543 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -1.4641 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8739 -0.8658 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 0.4804 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 -1.8380 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -1.2661 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -1.6392 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 -0.8001 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2902 -1.3006 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -2.9663 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1869 -1.3098 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 -1.7423 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 -3.4458 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 -2.6301 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 0.7375 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 2.0077 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 0.3036 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 1.8449 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.9268 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 2.6728 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 1.3882 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.3108 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 2.3720 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 0.6416 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 1.1747 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.5059 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 2.8074 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.0741 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 2.7131 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 2.0530 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9063 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 -2.2303 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 3.5219 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 1.2476 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -2.8899 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.4875 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -2.2513 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 -0.5752 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0630 -0.3077 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -1.9852 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 -2.7487 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4391 -1.0586 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6754 -1.7560 3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 -3.6090 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1253 -0.6813 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0638 -4.4702 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9145 -3.0204 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 67720070 > 1.4 > 1 290 71 224 379 82 461 141 146 6 251 119 325 85 362 465 371 187 101 79 19 535 244 138 265 102 260 25 229 346 387 328 161 561 210 145 179 171 33 411 276 555 159 429 358 136 135 526 42 46 319 554 406 531 9 3 435 148 122 200 424 399 29 86 155 7 333 99 297 103 226 543 355 58 198 533 174 322 521 312 255 162 321 299 106 150 89 175 249 393 41 498 494 364 110 18 190 11 455 137 397 108 191 381 151 320 28 503 459 550 514 26 22 98 562 97 266 94 438 24 398 440 203 170 88 125 84 444 17 350 60 219 62 20 547 542 173 127 267 519 401 160 472 287 13 21 45 403 40 211 278 288 107 38 377 545 14 76 176 44 314 344 126 216 180 423 351 63 259 195 169 524 61 349 158 2 261 430 74 54 117 228 32 104 306 206 330 111 95 87 487 213 454 16 368 49 263 282 513 65 214 568 493 232 416 240 434 109 5 385 4 78 36 253 269 516 121 481 212 488 426 274 166 113 47 37 230 204 480 8 334 118 517 153 > 36 1 -0.08 13 0.14 15 0.66 16 0.66 17 0.18 18 -0.14 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 0.04 27 0.23 29 -0.15 3 -0.65 30 -0.15 32 -0.15 33 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 55 0.5 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 7 0.06 9 0.06 > 14 > 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 4 15 anion 3 3 5 16 anion 5 1 6 19 26 27 rings 6 18 20 21 22 23 24 rings 6 26 27 29 30 32 33 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0409538600000001 > 54.3777 > 56.01 > 10391435 84 17846224324217927101 10674148 151 10881684650238829276 11135926 11 17240491282253490361 11136131 41 18059021558000487607 11408170 132 10953464029671340838 11456790 92 16343418381531483898 13383668 362 17916857045723414096 13740195 50 17418366987824347674 13782708 43 18342748398690140441 14359421 15 18264203790278374235 14400156 413 15647350688399671310 14919807 6 12901540226839457658 15183329 4 12540699253450432445 15419008 91 14780120821323262308 15519825 34 18343301461781521890 16992727 255 10881399842003623223 16994733 274 7781518079547342837 1754908 1 17346882230585874962 1768 4 14764341635642609490 19303781 99 18269556204012072727 19304152 47 11815630657938214563 21095123 293 11312056556577214210 21585481 104 8790886303208881098 21792965 215 17416956413238106506 21792965 270 16486393509034755666 21987483 16 18268151044286840856 23389318 12 18187655747147834300 2747138 104 16415212147674310504 3711267 37 10663810884919640002 3986486 107 11097858484983649306 4353968 344 17095798811992081444 437795 160 18202841054904679170 4403749 210 17274823494223899957 508180 173 12613044919814348845 57634706 229 10952047866694071053 5874358 3 18334856142732716955 59682541 35 17275102825890337834 5969126 39 17967536748877302997 6201320 221 15286185192072548216 6201320 82 11242788385443885199 6703917 75 10375860871306118337 9689198 14 12463577257130484573 9953998 17 17203057296769050697 9962374 69 18259706710109639012 > 654.52 34.59 3.45 2.3 41.88 0.32 0.51 -32.83 16.05 -6.58 -0.18 0.15 -0.07 -4.45 > 1349.293 > 376.9 > 2 5 10 $$$$