1794750 -OEChem-05201308323D 41 43 0 0 0 0 0 0 0999 V2000 -6.9282 -0.1146 0.3499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 0.5432 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -1.5855 -2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -3.9448 1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 1.6440 2.7906 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3166 2.6558 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.8366 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -2.1702 0.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 1.7824 1.6061 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1925 -1.7576 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 0.0279 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -0.5060 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -0.8990 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -1.9137 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -2.8041 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -0.7641 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 0.2148 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.0548 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 -0.4053 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 1.3428 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 0.9238 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 1.7735 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 1.0586 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 0.4646 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 2.2126 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 0.3754 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 2.7367 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.8751 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -2.5917 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 -0.1758 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 -1.4176 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.7700 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 1.8155 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 3.2293 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -0.5453 -3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.6118 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 1.1848 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 2.3669 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 2.8949 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 3.7170 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -2.2392 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 1794750 > 0.8 > 1 7 3 8 2 5 4 6 > 35 1 -0.18 10 0.03 11 0.12 12 0.62 13 0.03 14 -0.18 15 0.62 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.13 22 -0.14 23 -0.15 24 0.18 25 -0.15 26 0.14 27 0.14 28 0.15 29 0.37 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 41 0.45 5 -0.52 6 -0.52 7 -0.18 8 -0.43 9 0.91 > 3.4 > 11 1 10 anion 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 5 7 8 10 12 15 rings 6 11 19 20 22 24 25 rings 6 13 16 17 18 21 23 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 15 > 001B62BE00000001 > 91.7719 > 55.903 > 10498660 4 18410862027254788545 10670039 82 18041575632576255084 10928967 22 11815890176235214429 11112241 14 17344891117764686529 11720765 8 17771348565750791094 11796584 16 10807927159500291317 12403259 118 16950554446627921165 12403259 415 18413113853101742473 12422481 6 16733816481108845149 12596602 18 16081380686575741145 12730499 353 18131920363989299190 13402501 40 18342731944712900536 13617811 41 18187363242922324501 13955234 65 18046343025227642571 13965767 371 17822558444188700106 14251740 57 7997675524216737897 14341114 328 16660368090650375697 14528608 73 18336549322594962863 14790565 3 18260278421379723597 14950920 106 15068340116095430573 15183329 4 11527946738791025201 15238133 3 18040999557566851300 15297060 5 18118431503704898252 15324884 4 17842578493905274470 15885798 251 10663815252647756047 173720 79 17603861226211288171 1813 80 12319447784273042499 18222031 100 10015576216708989455 21033648 29 18408046216609706489 212916 134 18333728030875460299 21968339 14 17275098423717690624 22149856 69 18188790349180398321 23559900 14 18336839606270516694 238 59 17346610638271000806 245318 6 16735271251093764445 2916195 48 18413101771511979457 341906 21 18187086173721540412 3459 39 18187912989275566669 3472631 163 18041857219311539300 34797466 226 17632577158756873437 350125 39 18042968670991056606 4371632 12 15408341147817578314 44317340 157 18131354064499177973 46194498 28 17131841932384606444 495365 180 17846776317477771538 5104073 3 18115589219841382705 5223283 242 16769320720987805925 53794403 172 18191875723745874269 563151 74 14924238169899685868 67856867 119 18044367232918275459 70251023 43 16414373181984799414 7064713 232 18114178644257718484 7808743 9 18115319997958078140 8863177 126 13109807593738529477 960060 61 14836118849350930397 9658208 31 18410300232574035186 9849439 229 18333446551735703153 9981440 41 18186520995345173347 > 513.23 14.48 3.1 1.87 13.97 1.61 -0.47 -11.41 -0.2 0.87 1.01 -4.69 -0.77 2.18 > 1116.632 > 282.3 > 2 5 10 $$$$