20894956 -OEChem-04252421093D 50 53 0 0 0 0 0 0 0999 V2000 -0.4800 -1.5874 -1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -0.0878 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 0.4025 -0.7405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 0.7645 0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 0.1514 -0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 1.5939 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 0.2185 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -0.3323 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 -0.5750 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 1.7497 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -1.3697 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -0.4548 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 2.6171 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -1.1062 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 2.9210 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -2.6320 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 3.7786 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 3.9318 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.5684 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 0.0337 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -2.1051 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -3.6307 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -3.3674 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -2.1938 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 -0.5918 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 0.5773 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 -1.7055 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 2.0288 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 2.5393 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -0.4406 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 1.1575 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 2.5511 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 3.0484 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -2.8511 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 4.5617 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 4.8337 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 -1.9903 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 0.8999 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.9868 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 0.8420 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -4.6130 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -4.1461 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -3.0627 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 -0.2119 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 -2.1928 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 2.6431 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 2.1136 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 1.9532 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 3.5848 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 2.4758 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 5 40 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 20894956 > 0.8 > 1 30 72 8 43 33 40 50 23 20 63 49 67 35 55 25 73 56 38 57 59 70 42 54 48 22 41 17 45 47 18 37 21 15 11 36 71 46 61 60 66 53 24 32 26 65 13 64 51 28 5 14 68 7 58 4 27 31 9 39 44 52 69 62 34 12 16 19 29 10 6 3 2 > 42 1 -0.57 10 0.18 11 0.09 12 -0.14 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 0.06 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.12 7 0.44 8 0.36 9 0.63 > 6 > 9 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 donor 6 11 14 16 21 22 23 rings 6 12 19 20 24 25 27 rings 6 3 4 6 8 9 10 rings 6 6 10 13 15 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013ED4EC00000001 > 92.9941 > 45.701 > 10462674 369 17753355319908061371 10794284 68 17628394629210022641 10835480 77 17968365785107554711 10906281 52 18058172731250368765 11135609 187 18188773975979835572 11421498 54 18410013251406429338 12107698 1 18270972250191951974 12516196 113 18342452669223337347 12553582 1 18129644379483711215 12788726 201 18272087145832983763 13009979 54 17983004567008764682 13140716 1 17695037283004536769 13726171 33 17917163709924024072 13911987 19 18190193467012986284 14190465 44 18053361228795176496 14363568 33 18198903806839741697 14767858 380 18338801220855682156 14787075 74 18262797487780149854 14955137 171 18058457671769503343 15537594 2 18272083941814203247 15927050 60 17478046519847356844 17492 89 18197496221281575966 19319366 153 18336536209828524542 20642791 35 18058164106243920728 21049683 271 18264210395362192013 21120745 212 18202013105311625049 21521721 280 18263934408678185960 21641784 216 18337402573029611772 22182313 1 17985798563061750665 22950370 63 18343017800830143567 23558518 356 18193279581024240802 23559900 14 18191287300267021426 23598288 3 18057317297559181045 266924 1 18339361855874276644 312423 11 18268147557074199718 329604 57 18410007728094375939 352729 6 17626939781814854285 437795 51 18193561287918239321 469060 322 18261401056473500912 474 4 18189623744312890144 484989 97 18190191272501034458 5104073 3 17982150250579410378 5912855 24 18340497651301386729 6669772 16 17910105047348167528 79837 15 17337028192502781361 > 570.12 12.59 4.72 1.36 0.28 1.76 -0.03 -2.66 -4.4 1.85 2.47 0.07 0.6 -2.36 > 1249.347 > 304.5 > 2 5 10 $$$$