441658 -OEChem-04242405003D 42 44 0 0 0 0 0 0 0999 V2000 -0.8379 -0.8835 0.3595 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.8623 1.5513 -0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 2.3105 -1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -1.4851 -1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 0.6503 2.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -2.7036 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.6040 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 0.4176 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 0.1499 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -0.7568 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -0.0464 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.2387 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 1.3675 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.4388 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 0.3983 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -0.6789 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -1.8413 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.8663 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.2112 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 -0.5853 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.7334 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -0.4212 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 2.5434 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 -0.6551 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 1.9835 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 2.2717 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 0.8911 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -1.0301 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -2.7057 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -0.5560 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 2.1506 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 2.1958 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 2.8670 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 3.4153 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1253 -2.4272 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 -0.2731 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -1.2924 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -0.1311 -3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 0.0669 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 2.1706 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 2.1149 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 2.7010 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M CHG 1 1 1 M END > 441658 > 0.8 > 2 4 3 1 5 > 33 1 -0.86 10 0.92 11 0.03 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 35 0.45 36 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.53 8 0.01 9 0.88 > 4 > 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 12 13 rings 6 11 15 16 18 19 22 rings 6 8 10 14 17 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 53 > 0006BD3A00000002 > 100.3545 > 45.7 > 10319926 262 18263904606416967496 10369192 42 17985256629042866904 10912923 1 16805324405110969483 11045977 3 18341884199625030801 11370993 144 17632304453892319691 11545043 162 18341898484786302115 11552529 35 15696574775249295087 12236239 1 16877662340502116278 12403259 415 18273500078267152395 12616971 3 16153423917847067339 12788726 201 17459192876038504133 13140716 1 18259984912078871837 13544592 145 18201443540801910902 13583140 156 16629383917546562517 13631057 29 15215302060002775315 13675066 3 18272649069368290473 13760787 5 15719393927744459679 13782708 43 18202003230880884046 14386348 63 18343019978151598918 14573314 32 18202565038446220797 15131766 46 16055744538203453129 17349148 13 16226038968854891744 17844677 252 18409172138102044993 18222031 100 18336553814688084415 18681886 176 17822300106638747726 19377110 9 16587745360415521788 20511986 3 16805599317578190398 20600515 1 18333722516354373413 20645477 70 17203322278527791638 21033648 29 18060407024233608145 21065201 7 18335420145053398051 21267235 1 18041005068189227187 21792961 116 17916875604667191198 23175994 123 17989492922473313225 23366157 5 17097218470018553973 23402539 116 18114177523303045551 23557571 272 18409732880410406688 23559900 14 18336267830080044238 2838139 119 16342589328152135273 3004659 81 16805316700113947866 335352 9 18186519926388575735 3411729 13 17971755721111696532 3633792 109 15697712585147902181 474 4 15768624642878167946 5104073 3 18408595972339257609 573450 72 17603860105198320171 602551 16 18259979396628415442 6823239 73 18410299116446741924 7471813 234 15574980755349271732 90127 26 17989204820087816377 > 473.4 13.39 2.2 1.93 1.17 0.53 0.25 -1.06 -1.29 1.53 -0.29 -2.8 0.05 4.38 > 1033.69 > 255.9 > 2 5 10 $$$$