14536564 -OEChem-04252422213D 60 63 0 1 0 0 0 0 0999 V2000 -2.5698 -2.4737 1.6300 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 -0.8303 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 3.1275 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -0.0755 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -1.9873 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.6845 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 3.5122 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 3.8059 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 4.9963 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 5.1887 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 1.2610 -0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5795 1.2173 -2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.9760 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -0.3856 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -2.1143 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 -1.4654 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.7987 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 0.3422 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -1.6928 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -3.0081 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 -1.7731 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -2.7968 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 0.0290 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -1.0276 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -1.4709 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -1.8297 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -0.5676 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -0.5660 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 0.6747 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 1.4137 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 1.3244 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 3.3374 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 2.9794 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 3.8740 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 3.3189 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 5.3062 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 5.5995 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 5.8887 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 5.5971 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 1.9824 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 0.5813 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 0.8593 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 2.2257 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -0.1643 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 1.1926 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -3.8846 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -2.5993 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -3.5353 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 0.6168 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1090 -1.2730 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.4496 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -1.8006 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -2.7196 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -0.4850 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 0.3145 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 -1.4575 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -0.6020 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7537 0.7285 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 0.6566 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 1.5842 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 51 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 14536564 > 1 > 1 38 22 29 42 36 8 19 59 57 31 41 17 55 49 47 52 23 15 11 34 10 44 32 40 48 12 7 50 39 54 21 6 26 43 58 20 9 46 35 16 37 24 14 5 30 25 51 18 27 33 2 45 53 56 3 28 13 4 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 6 0.27 7 0.27 8 0.27 > 9.4 > 9 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00DDCF7400000001 > 104.8556 > 45.701 > 10006869 2 18122332498146542323 10670039 82 18265914479903556396 10930396 42 18190718982347772616 11646440 116 18336559256306121123 12035758 1 18409731806547647106 12058002 1 17200273384287386935 12166972 35 17821736022481540814 12293681 160 18116991092555382763 12516196 113 18412266125273642823 12788726 201 18191307070159610691 13402501 40 18410288138378107290 13540713 4 17971474246735956699 14040221 97 17897447414350929732 14415361 192 17531790403690367244 14725015 67 18340192017629547384 14790565 3 17186159769729131133 14840074 17 17704067421974900860 150020 26 17980196714790571216 15131766 46 16701721853148843210 15230672 131 17616259517465487372 15775530 1 17684669996582901803 15927050 60 17693099973638993844 15968369 153 18059849567776174376 17980427 23 17774179941256659547 18393751 57 17988350573074283482 20600515 1 18189640296589302679 23558518 356 17759822350406226526 23559900 14 18410288147300474683 24771293 8 18130788988030556056 283562 15 18191592955856659515 3298306 158 17979367678253370429 373842 8 18339360872606847792 392239 28 18409735023736263608 469060 322 18189629249822985016 5171179 24 18049172360302889203 532947 4 18267588094686866357 6004065 56 18341045324056402247 7399639 24 17987799597178421662 > 579.84 12.39 5.64 1.49 9.52 10.24 -0.27 -7.26 2.06 1.72 2.18 0.61 -0.13 2 > 1218.516 > 327.8 > 2 5 10 $$$$