5850 -OEChem-04242400233D 49 50 0 0 0 0 0 0 0999 V2000 -3.7234 -0.4992 -0.0593 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7193 0.4886 -0.0549 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0110 -0.6514 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 0.7695 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -0.7608 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.6651 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -0.3424 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 0.2837 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 0.3039 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 1.4602 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -1.4261 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -0.2518 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.1618 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 0.1720 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -0.0460 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -1.7120 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 1.7084 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -0.3491 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 -1.6954 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 0.4566 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 1.4310 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -0.4266 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -1.4327 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.3397 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 1.7182 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 0.5335 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -1.2382 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 1.1387 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -0.6284 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 -0.1644 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7855 0.6105 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 2.0574 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 2.1224 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -2.0631 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -2.0446 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -0.5461 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 0.2429 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 0.7219 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -1.0234 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -0.6346 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 1.0969 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 0.7903 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.9574 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -1.4821 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -2.5577 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -1.9416 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 1.4714 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 2.5391 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 1.9634 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M CHG 2 1 1 2 1 M END > 5850 > 0.8 > 1 6 25 2 19 28 26 18 27 10 14 8 24 15 12 22 20 4 21 17 9 5 16 7 13 23 11 3 > 10 1 -1.01 16 0.5 17 0.5 2 -1.01 3 0.5 4 0.5 5 0.5 6 0.5 7 0.5 8 0.5 > 8 > 4 1 1 cation 1 2 cation 5 1 3 4 9 10 rings 5 2 5 6 11 12 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000016DA00000001 > 49.9016 > 20.297 > 10354089 29 15791732996822460224 10447042 23 17346596353415021214 10680689 15 18408885165983829379 10803635 8 18131347501646789695 11045977 3 9151162160461714893 11287383 113 18334298694584734226 11315181 36 10519982686568428011 11796584 16 17989487424715149438 11858739 19 17846502491753367318 12091667 2 18334575758751422691 12516196 113 12607403290965267931 12616971 3 18334012834441113765 12730499 353 10737289026827168064 12815109 37 16056880230028847018 12916748 109 17967253095871527153 13167823 11 18410853291201800071 13533116 47 17131554943044401390 13955234 65 12757142494746495384 1420 363 17385728001932538809 14251731 8 18060419118450192894 14251752 14 18340484478283105833 14251764 18 16081367467114524080 14251764 46 17095242518810701243 14252887 29 13829861214343652732 14573314 32 18408886196179809988 15183329 4 18410856520990365314 15778101 99 18187927223804851477 15788980 27 18410857676336652271 17834076 25 16443066092672260650 17844677 252 18187091675801753177 17857418 61 16988842761242344714 18186145 218 17022897995018914956 18222031 100 14261354665401748224 19433438 28 17748827440560975625 19489759 90 18186520995128524425 200 152 14549018780238249371 20281389 69 18408884023459621361 20645477 70 18201444645157184038 21315759 40 15719391737121118203 220451 1 18131637806907507798 22061861 79 18202285775303749838 22646028 1 15697999634590859322 23402539 116 18410006650041740997 23536379 177 18411138021736879794 23559900 14 17632006550544266050 26918003 58 17131833178882248834 29717793 49 17203334390609970076 300161 21 17917987291482641954 3004659 81 18343585127529234782 314173 85 15267351733570307065 32948 21 18343018882660709848 3545911 37 17312822667413243633 4214541 1 18407478868925966681 42788 4 18334576845309537729 474229 33 11386370335400226969 542803 24 15864072065578441179 54446538 1 18040434395515433469 59755656 215 18341335487915483070 59755656 520 17095241423837063259 633830 44 17894909671881265738 90127 26 17822018630770720761 > 339.89 16.82 1.38 1.04 0.31 0.01 -0.03 0.07 -0.59 -0.05 -0.42 0 -0.01 0.28 > 658.957 > 209.7 > 2 5 10 $$$$