69616784 -OEChem-04232412143D 73 77 0 1 0 0 0 0 0999 V2000 10.6081 -1.8826 -0.3423 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -4.2165 -0.1465 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -4.2308 -0.4320 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 5.1138 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 3.1123 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -1.7705 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 1.6170 -0.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 2.2237 0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 -2.8987 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 2.5805 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 2.7343 -0.6215 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3177 0.3760 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.2222 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 3.7283 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.8127 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 1.4565 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 0.6240 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 0.2544 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.0976 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 3.5378 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 4.0485 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 -0.8201 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -0.8061 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -2.1207 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 2.1424 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -2.1225 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 0.2035 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 -2.4812 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 0.8006 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9820 -0.1406 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3732 -1.4630 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 0.6123 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.6618 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0380 -3.1402 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -1.8600 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -0.6693 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2762 -1.8751 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -3.0657 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -3.0732 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.6292 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 2.7261 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 1.2663 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 1.1106 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.3940 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 4.6903 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 3.7894 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.9039 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 2.6967 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 2.3455 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 1.2808 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 0.8124 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -0.2683 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.6664 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 0.1799 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 1.1316 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 0.1303 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 4.3396 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 3.5913 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 4.0682 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 4.3012 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -2.5652 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 5.9309 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 -3.8984 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 1.2400 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6667 -3.5250 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 0.0314 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7324 0.6388 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 1.4254 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6987 -3.7694 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6804 -3.5020 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1310 -3.2035 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -1.9038 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1735 0.2548 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 62 1 0 0 0 0 5 25 2 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 21 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 28 65 1 0 0 0 0 29 32 2 3 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 M END > 69616784 > 1.2 > 2 57 43 69 67 72 48 38 3 56 50 9 37 36 17 65 24 42 11 31 60 40 20 30 71 74 68 59 4 76 39 28 62 34 18 54 32 44 5 66 73 64 77 33 75 7 29 15 61 70 10 58 13 19 35 55 8 49 21 45 46 23 22 16 1 14 25 52 41 51 27 53 6 63 47 26 12 > 43 1 -0.19 11 0.27 12 0.18 15 0.27 16 0.27 19 0.3 2 -0.19 20 0.3 21 0.28 22 -0.18 24 -0.3 25 0.62 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.19 30 -0.15 31 0.08 32 -0.18 33 0.03 34 0.28 35 -0.15 36 -0.15 37 0.19 38 0.19 39 0.19 4 -0.68 5 -0.57 6 -0.36 61 0.15 62 0.4 63 0.27 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 72 0.15 73 0.15 8 -0.66 9 0.03 > 10.4 > 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 5 9 22 23 24 26 rings 6 23 26 27 28 30 31 rings 6 33 35 36 37 38 39 rings 6 7 12 15 16 17 18 rings 6 8 10 13 14 19 20 rings > 39 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0426449000000002 > 93.6333 > 60.989 > 10209105 3 18409162195653466783 10258705 36 18334859432942169915 10533779 47 18339651156882768611 10740516 88 18115316708103430651 10930396 42 14405183963475142027 11408170 108 18410296934909291403 11409948 35 18412543245701719089 11409948 8 18272356591972531464 11411753 3 18266156406268919824 11607047 74 18190183580600638996 11693224 71 10519988149361062765 117089 54 18410578362440576618 12013929 27 18116154377656284158 12013929 94 18341614786213640782 12133447 93 17095791162861283645 12539745 222 17988647359097955521 13248334 5 17977103783971054677 13947947 140 18202565051531589516 14202775 3 18263084478782486747 14359421 15 17967808328106718498 14617042 71 8646776603542248107 15064986 96 17632301146609318269 15152005 77 18201715137332891831 15198563 99 16660354853561807237 15320294 125 17203324528943358436 15347591 1 18411138013929018000 15455200 100 17318996258492345602 15455200 90 17386271092954333621 15684393 108 18334015025787201372 15685185 35 8934994867754069641 15773216 30 18264492965883448812 15779827 34 17488192500339224478 16067689 302 18341895187016511214 19301679 30 18272374156949452288 19303781 99 18339344281516831638 19315958 150 18196931295358368753 19841028 212 18410008866719853736 2026 5 18412542093801723063 20721686 146 8574419947205901130 20982279 24 17968672600792511507 21057603 238 18113890530311608413 21130935 74 18125158488481262345 212700 22 18336820996288194211 21792965 25 18271532975753799361 21895431 317 18342737468758235455 22899556 105 18114174178124922378 22899556 56 17274271535277185889 23569917 315 18044659940079140091 255183 451 18260547840362707020 2835820 83 18411982447242596134 2851757 41 18341336613424001718 3430473 40 18340206396985310419 3525247 94 18199744921236727703 353859 58 18264766550673291226 439807 62 18410294714136639260 44880168 125 18130211753026470863 45270241 37 18118407482470978212 4756326 101 12175632750645751539 54039377 194 18413108347365236252 57303763 176 18272369734567870017 6204607 403 11242234235825387887 > 748.23 39.17 5.86 0.91 5.11 1.45 0.14 -57.43 -0.47 -7.56 0.43 0.35 0.44 2.59 > 1614.956 > 413 > 2 5 10 $$$$