46495021 -OEChem-03292409543D 32 33 0 0 0 0 0 0 0999 V2000 0.1813 2.0607 -0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -3.5577 -0.3183 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5511 3.0736 0.3642 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4642 -3.1405 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 1.4189 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -2.7532 -0.1441 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8188 1.8483 0.3302 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9699 0.0594 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 0.4366 -0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 0.9666 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 0.4597 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -1.3614 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 0.9186 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.3727 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9074 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 -0.4485 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 0.9328 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 -0.2297 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -0.4554 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 -1.2102 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -0.9457 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 0.2738 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 1.1878 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 2.4351 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -1.6202 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -0.8025 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -0.8464 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.4323 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 -2.1589 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 -1.6885 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 0.5016 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 2.1535 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 19 2 0 0 0 0 10 18 1 0 0 0 0 10 23 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M CHG 4 2 -1 3 -1 6 1 7 1 M END > 46495021 > 0.8 > 1 5 4 8 3 6 7 2 > 32 1 -0.57 10 -0.62 11 0.09 12 0.13 13 0.13 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.4 19 0.3 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.37 28 0.06 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.37 9 -0.51 > 6 > 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 10 18 20 21 22 23 rings 6 11 12 13 14 15 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02C5752D00000001 > 70.1509 > 61.075 > 10319926 262 18271794748870510472 10411042 1 18051692445987437503 10595046 47 18335139847578033028 11045977 3 17988636419836805584 11315181 36 18334011726350146172 11524674 6 17561360673480950254 11545043 162 18060414755037727178 12107183 9 18048027481299309378 12236239 1 18260550026568781060 12616971 3 17458350753753486196 13167823 11 18335416885764102978 14251764 18 18411420605226882105 14844126 61 18339081592258185659 14866123 147 18409451427626743563 15021287 119 17313110747796948597 15042514 8 18337114574994018875 15250474 111 18262221275653852498 15348495 7 18201148940979955544 15537594 2 17822006480561272874 15849732 13 17894915105547840405 16110190 28 18408044009112333516 17093844 174 18409443691662084512 17492 89 18048315836639320515 17844677 252 18341055228435512104 19141452 34 18408604747004616596 20681677 155 18335420149237407450 21236236 1 18410574015279960979 21267235 1 18335143154196870971 220451 1 18186522086387782106 22950370 63 18335137609773536188 23081809 10 18040436620756417830 23402539 116 18334572456364657638 23522609 53 17969527973362698188 23559900 14 18270109231536109465 23622692 118 18267582597318586391 25147074 1 18042135399742748885 335352 9 18410289247065251847 4073 2 18187369861450752570 4214541 1 18411135844473427048 5104073 3 18340196471431349696 5364581 5 18056181695590755912 5486654 36 18041005097911035635 559249 180 18335417972063703203 58260988 114 16733564813732715859 59755656 520 18409162187021295311 6327066 14 18190454953634512021 67856867 119 18262241144214540916 7226269 152 17988362568511720817 7495541 125 18271522092089477080 > 419.08 18.03 2.9 0.68 25.05 1.81 0 -1.5 -2.27 -5.84 0.13 0.18 -0.06 -1.27 > 901.105 > 229.9 > 2 5 10 $$$$