1682320 -OEChem-05191307503D 54 57 0 0 0 0 0 0 0999 V2000 0.8152 0.6524 -2.1380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -5.4271 -0.4513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -0.8227 -1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 2.6332 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -0.9339 -1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4569 -1.3633 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 0.9544 0.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.6648 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 3.0278 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -0.3874 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 0.1400 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.9813 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 1.8179 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 0.0936 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.9688 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -0.5916 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 3.0991 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 0.3631 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -1.0958 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 1.9549 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -0.1409 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 2.0255 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 -0.8704 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 4.3138 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 3.2402 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 4.3842 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.8325 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -1.6985 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -1.5777 -2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -2.7788 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -1.8695 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2019 -2.1002 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -4.0694 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -3.1602 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -4.2601 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 3.8586 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.8986 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 -1.6611 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 1.0387 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 0.0315 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 5.2116 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 3.3160 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 5.3298 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.3631 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.6628 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 -2.5994 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -1.0585 -2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -2.6263 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 -1.0725 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6794 -3.0142 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4852 -1.4753 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1330 -2.4146 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 -3.3101 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -5.2600 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 27 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 44 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 33 1 0 0 0 0 30 48 1 0 0 0 0 31 34 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 M END > 1682320 > 1.2 > 594 29 192 466 16 391 486 129 372 204 133 168 581 162 171 71 106 407 220 101 390 257 34 67 14 83 501 302 380 402 230 389 187 355 56 189 44 70 86 78 182 503 592 19 300 615 159 591 11 113 233 452 8 1 111 81 174 398 306 125 124 47 24 498 266 96 214 203 223 600 131 25 39 207 48 299 140 120 76 274 499 472 196 46 52 497 425 275 145 549 21 51 430 320 315 88 483 450 211 155 531 200 58 259 100 20 237 475 132 590 248 400 434 12 31 130 66 580 165 202 399 90 2 80 524 178 287 405 50 158 49 447 208 185 117 550 38 23 188 397 433 141 57 6 9 403 75 416 330 206 55 396 451 496 535 464 99 118 446 293 41 144 491 102 10 4 307 85 213 36 408 105 512 5 17 33 68 27 215 35 > 48 1 -0.14 10 -0.55 11 0.12 12 0.11 13 0.62 14 0.62 15 0.15 16 0.08 17 0.1 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.12 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.18 34 -0.15 35 -0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 48 0.15 49 0.15 5 -0.57 53 0.15 54 0.15 6 -0.36 7 -0.57 8 -0.24 9 -0.6 > 8.2 > 12 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 8 12 13 14 15 rings 6 11 16 18 19 21 23 rings 6 17 20 22 24 25 26 rings 6 28 30 31 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0019AB9000000252 > 144.3221 > 60.936 > 10075450 59 17842854226289983015 10190108 129 18413106165975692784 10319688 140 18335425694757903280 10951579 204 16588569930507885055 11135926 11 18264763441047377164 11409948 35 18409447012837901275 117089 54 18266186041379141042 11828042 200 17978524040384786142 11828532 37 17604443980048519890 12107183 9 18126013667498418065 12422481 6 17560805368474110093 12655387 17 18123205515360019337 12841400 136 18263076618079627250 13533116 47 18335426806510861361 13553639 21 18262242122739935659 1361 2 18411136970029412426 13782708 43 17749383754452106883 13785724 45 18198356052226944796 13911852 28 18409728417955502632 13989917 61 18336550515889964034 14904385 45 18189608337479605779 15064986 96 17702668735783722748 15145344 33 18059286570562913503 15250474 111 18129372885720670967 15467298 65 18055343902090680911 15510800 12 18040714753821636202 16728300 4 18343303626772086505 17492 89 18409730621448156336 19301676 85 17545027213617802839 19301679 30 18411420583546486449 19319366 153 18126563655593999708 20775530 9 18263356989660393830 21792965 131 18054780956906701463 22033318 11 18057066665059524665 23569914 152 17760328173574319805 24893989 43 17915469504519085014 345986 75 17989211429979649816 34797466 226 16371285666155153813 3886686 26 17693669116629352665 4461854 278 18342169008483144594 474113 269 18341888585736069391 513202 73 18334859386156004233 5309563 4 18265332811997647466 56633871 153 18053946147869676624 7970288 3 18193272997482765634 86090 222 17603875493892536946 9555976 147 17559688248081924841 > 679.73 18.67 6.38 1.61 20.76 2.04 -0.65 17.95 6.65 -14.41 -0.11 2.91 0.48 -1.1 > 1479.704 > 370.4 > 2 5 10 $$$$