13267935 -OEChem-03232312033D 48 51 0 1 0 0 0 0 0999 V2000 5.4792 1.3297 0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 2.2029 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -0.3093 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 0.6309 0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5420 -0.6717 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0653 -0.8503 -0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2595 0.3352 -0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5876 0.4766 -0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3735 1.8122 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -1.7358 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.7023 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -1.0099 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -2.1668 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 0.7400 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 0.1711 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.3474 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.1073 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 1.2671 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -1.2476 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.1123 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -0.1440 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -0.1901 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.6229 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.8520 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 0.2848 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 0.6910 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.8484 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 2.7629 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -2.6048 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -2.0933 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 1.8929 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 2.5155 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -1.1585 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 -1.4058 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -3.0222 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -2.1700 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 1.6871 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 0.7108 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -0.0634 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -2.6403 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -3.1701 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 1.1056 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 2.2591 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -2.2309 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 2.9895 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.9539 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -0.3407 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 0.8074 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 45 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 13267935 > 0.6 > 1 > 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.08 22 0.28 3 -0.36 42 0.4 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > 2.4 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 9 > 00CA73DF00000001 > 84.9711 > 40.695 > 10 15 18261387905990217120 10411042 1 17114380339095193559 10967382 1 18410572860218400302 11578080 2 13900536674425163000 11595378 159 17603852391226319664 12011746 2 18412547600439926462 12107183 9 17832420891195183489 12236239 1 17561367283530212727 12251169 10 18335137626246406887 12390115 104 18271540688738972081 12403259 415 18413386523116246105 12507560 40 18409729538952321613 12592029 89 18335141968590640963 12596602 18 16805325517454823305 12788726 201 17775291517368877696 13140716 1 18120375612103643587 13402501 40 18410573959386967764 13533116 47 17775007851510452382 13675066 3 18342172280171388292 14178342 30 18051953004140652706 14341114 176 18409736153085815403 14790565 3 18408891741347164276 14866123 147 17118611277012794290 15042514 8 18191592054731549195 15081414 286 18343308054709574588 15196674 1 18410009905663842156 15256400 18 18410573963676764228 15295992 7 17846213418446714898 15536298 74 18341892978585422534 1601671 61 18408885140177316716 16945 1 18194955473316052686 17349148 13 18412821391540640453 1813 80 16877663448461274084 18186145 218 17704067417046605587 19141452 34 18341894138137201111 19591789 44 18265330608178472614 200 152 18131626790569380461 20028762 73 18271242832968608743 20261772 1 18410011056841853303 21033648 29 18271512144154240833 21267235 1 18336273374629550558 21279426 13 18196092144895236030 21421861 104 17823683197740416466 22182313 1 18263648368689336263 22854114 59 18411983559475010879 23402539 116 18343576357005368357 23558518 356 17684083965432780066 23559900 14 18341047416016497350 3004659 81 18261395499803483142 335352 9 18338514128299008358 34934 24 18339355366521583806 350125 39 18409453596152217397 3545911 37 18412828001606098068 4214541 1 18409166588977970197 465052 167 17894918433487936267 495365 180 17274810394562889914 5104073 3 18335701581364763217 542803 24 17203330013510690233 59755656 215 18336828598448399103 69090 78 18342171193634697191 9709674 26 18410859892656380446 > 435.14 11.43 2.18 0.94 4.53 0.27 0.38 -1.71 2.89 -0.19 -0.26 0.11 -0.13 0.55 > 943.551 > 238 > 2 5 10 $$$$