69551169 -OEChem-03292407323D 47 50 0 0 0 0 0 0 0999 V2000 1.7059 -1.1705 0.4808 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 1.5214 0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 -0.0112 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -2.1533 -0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 0.7340 -1.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 2.2744 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -0.1181 1.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 1.1484 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -0.5998 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 2.1514 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 0.4966 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -0.8479 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 -0.2755 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.0956 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -0.5497 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.4519 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -2.4439 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 1.2371 -2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -2.9193 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -0.0601 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.0597 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 2.6448 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 1.0719 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -1.2206 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.9918 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -1.1983 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 0.8011 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 1.6490 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 -1.3373 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 -1.1059 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 2.9606 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 2.6020 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 0.9369 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0705 0.0807 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.7730 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -3.1194 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.3262 -3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 0.7225 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -3.9626 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.6115 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 3.1878 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 3.2140 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -2.1254 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 1.8407 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -2.0769 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 3.0753 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 2.3501 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69551169 > 0.8 > 1 54 43 35 79 28 83 51 73 46 15 59 77 2 63 34 11 53 74 64 36 47 29 13 10 70 67 19 76 78 55 75 17 44 33 18 42 56 23 30 39 57 45 5 12 80 58 41 20 81 69 16 40 72 66 61 38 71 31 65 32 22 68 49 21 82 4 26 37 50 25 62 48 7 3 24 60 52 27 9 8 14 6 > 33 1 -0.08 10 0.28 11 0.28 12 0.41 13 -0.15 14 0.05 15 -0.01 16 0.05 17 -0.15 18 0.18 19 0.16 2 -0.56 20 0.33 21 0.05 23 0.1 24 -0.15 25 0.16 26 0.16 3 -0.84 35 0.15 36 0.15 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.57 6 -0.9 7 -0.62 8 0.37 9 0.37 > 5.2 > 11 1 2 acceptor 1 22 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 3 4 12 cation 5 1 5 15 16 20 rings 6 2 3 8 9 10 11 rings 6 4 12 13 14 17 19 rings 6 7 21 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0425444100000001 > 87.0368 > 55.821 > 10 15 18409173229234520593 10190108 129 17386293060836260970 10319926 262 18113913666809892283 10692045 39 18270689670643812970 10764073 3 18271806791974944532 10906281 52 16702039585732921401 11089746 13 18273206504267166774 11370993 144 18343294886376482742 11646440 116 17822018600779835369 12107183 9 18341609270663866914 12236239 1 18334579057191555291 12422481 6 18259704475792767597 12616971 3 17676487284930076646 13103583 49 16805330985417611393 13257819 101 16774079535956045789 13540713 5 17972048203993920671 13583140 156 16199860786957239446 13668630 136 14056992790349866186 13673619 4 13984665862617039839 14251764 30 14057006035374820229 14341114 176 18413670210633941704 14528608 73 11600009842733988626 14767858 380 10879985852764782923 14849402 71 17678191575024300844 14951699 99 18268713986062439776 14955137 171 17967823759601796061 15021287 119 17749110019502277583 15238133 3 17531823376127243287 15348495 7 18335143145390146010 15461852 350 18060135470921612031 16110190 28 18260551146911803829 16994733 274 15697729099872123355 17492 54 13039186992018893679 17980427 23 18201437034216380909 1813 80 16950280707098235918 19141452 34 18409726287952657774 20281389 69 18343021099058766795 20567600 247 12612750233112169936 20642791 268 18192428804312420292 20775438 99 8068016677466431305 21033648 29 18272923951401384483 21054139 6 10807934855854832364 21403212 168 18187362096060060667 21521239 73 9439409021278585920 21623969 137 14779543470238508666 21637258 2 14345796062955580445 21859007 373 18191022300985182349 22122407 14 17060340768402159696 22182313 1 18042964264106607503 22393880 68 10735884928502579747 23522609 53 18041576822878561172 23559900 14 17773620319902834558 23569914 2 17125021696102096008 23569943 247 17823683180239535034 23576562 1 14763481894764577064 23845131 108 17397251742712433108 24771293 8 18190456250957085500 255183 451 8789727362155553657 2838139 119 16343698816223723561 3117164 225 18410571833589587924 312425 54 18409440415113955258 314173 85 17894620483554709550 33382 64 13623525749414754344 350125 39 18335136493345958964 392239 28 18273218586411753465 4073 2 18262519312177242522 465052 167 14706925138503690514 5104073 3 18189620612437543930 5207 217 12823288005264010813 5385378 56 18269565931706907155 7226269 152 17917993854387745713 8863177 126 15141258688020073417 > 508.14 16.68 2.56 1.51 2.55 0.15 0.32 -3.9 -10.8 -1.66 0.71 -0.4 -0.78 -0.31 > 1092.353 > 283.6 > 2 5 10 $$$$