53477695 -OEChem-03232313043D 80 83 0 1 0 0 0 0 0999 V2000 -0.0350 -0.6790 1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.5980 -2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 -3.5326 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -0.9297 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -0.7703 -1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.3813 0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6602 0.9985 -1.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1891 1.1094 -0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6643 0.4014 0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2168 0.5897 0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6104 0.9174 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2945 0.7053 1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8047 0.8652 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 0.1265 -0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1008 -0.3599 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 0.7194 -2.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3636 -0.3956 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 0.8335 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 -0.2198 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.9134 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 0.8062 0.6427 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0284 -1.4074 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 2.0731 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -1.7298 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 -2.1243 0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8477 -0.0919 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 2.2025 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9724 -0.3465 1.1437 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0797 -1.2937 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -0.8317 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5618 0.5410 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0116 -1.8737 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 1.7056 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.1803 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -0.6708 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 1.6238 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 1.1735 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 0.2941 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 1.9193 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 0.4214 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -1.1953 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -0.4764 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 1.3900 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.4972 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -1.2833 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 0.4285 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 1.8959 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 0.0749 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.0358 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 3.2131 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.4267 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 3.3254 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 0.3296 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -1.6824 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -1.8004 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 2.7651 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 2.2121 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 2.3950 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -2.2234 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -2.1023 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -1.8865 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.9983 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.3788 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -1.0816 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.7626 -3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 2.1610 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 2.7278 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 2.8158 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 0.5950 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -3.7673 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -2.2578 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 -1.5032 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -1.0079 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2077 0.8084 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1642 0.5641 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 1.3287 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7006 -1.9803 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5933 -1.5999 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5674 -2.8529 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6263 -0.4753 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 28 1 0 0 0 0 4 73 1 0 0 0 0 5 30 1 0 0 0 0 5 80 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 M END > 53477695 > 1 > 3 40 49 29 48 44 57 50 22 54 19 11 28 9 56 37 2 58 25 36 35 8 26 12 24 52 18 39 30 43 41 45 1 27 16 15 47 55 6 53 23 38 33 4 17 34 5 32 7 20 51 14 31 13 10 21 46 42 > 15 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.28 3 -0.68 30 0.28 4 -0.68 5 -0.68 62 0.4 65 0.4 70 0.4 73 0.4 80 0.4 > 7.2 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 30 31 32 hydrophobe 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > 32 > 10 > 2 > 0 > 0 > 0 > 1 > 1 > 0330013F00000003 > 123.3513 > 81.402 > 10 15 15338828794138065475 10693767 8 17240472568844014010 10816530 90 11169912792654833823 11135609 201 15697421356674866432 11456790 92 13398356703618937358 117089 54 18049446938016368202 11719270 70 18343021086601802143 11796584 16 17095527343819705177 12035758 1 16271634629205234754 12166972 35 18333448755434169781 12236239 1 17894911845588456633 12422481 6 17703514281167334708 12596602 18 13830141581118990175 12633257 1 17275096216014576086 13533116 47 18408041810342188066 13692114 37 15841542016301635455 13782708 43 17846780702575817377 13914758 101 18335136467623504237 14251764 18 16917067789032347512 14849402 71 14261063350739709755 15064981 194 14057010412959468551 15119646 104 18261396616130918171 15183329 4 16298380276011571943 15475509 35 18201149971624816074 17349148 13 17968392151658739072 1813 80 18272939335790342833 18222031 100 18342182188999050517 19377110 9 14333402338123439237 1979834 28 15195288620926924812 20028762 73 18336262353912969442 20567600 234 15841268237705689035 21033648 29 16701744839318276793 21267235 1 15625958525302539332 21279426 13 16732988647837915411 21792934 111 15410619129989171875 21987483 16 17772738597514327999 22393880 68 15936695968745932273 23522609 53 18126318348283883033 23559900 14 17531529905755748045 23569914 152 15868250089991001427 2838139 119 10735879426258966947 29717793 49 17675925399943811157 3004659 81 16877662374471497048 34797466 226 17095242540100973637 3633792 109 17458065958355832692 3886686 26 17048807686059464074 397830 11 15051730898231259039 4340502 62 15267342924624057340 465052 167 18202561782908353176 474113 269 18270952441597047935 5104073 3 15051466968159380019 57816373 69 18411135793171781110 59682541 52 15719385118671648907 59755656 215 14634863150476679447 6086070 43 18342451505176833569 8988823 20 18411978100645820528 > 629.2 18.4 2.33 2.07 30.08 0.46 -0.32 11.32 -0.33 -1.9 0.49 -1.36 0.22 -1.06 > 1305.9 > 356 > 2 5 10 $$$$