58995748 -OEChem-10101914543D 56 59 0 1 0 0 0 0 0999 V2000 1.8353 -0.3560 2.3624 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.1533 -2.3101 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -1.7486 -0.7978 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 -1.3821 1.3545 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9502 3.1463 -0.2970 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -1.4957 0.5231 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5357 0.9669 0.1647 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0959 -0.9746 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 0.3960 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 0.3532 0.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4610 1.5351 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 1.4374 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 0.0579 -0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5186 -0.9644 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6191 0.3755 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 -0.0863 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2062 1.6675 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 0.2639 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -0.5691 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 0.1311 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -0.7019 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -0.3517 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -0.4897 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -0.7598 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -0.3539 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -0.7583 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.4882 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.8941 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -0.9013 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 0.5381 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 -0.5734 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 1.7947 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 1.9396 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6272 -0.4286 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2046 0.8279 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8339 0.4429 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7547 2.4902 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7897 1.5512 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4926 2.2332 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6143 1.6029 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 -0.0950 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7920 -1.1468 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9033 -1.8035 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9180 0.2473 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0459 -0.4665 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8437 1.8846 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2974 1.5853 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9806 2.5204 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.6494 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -0.8429 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4454 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.1086 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.9029 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -0.1147 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 -1.5795 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 2.6642 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 M END > 58995748 > 1 > 1 115 89 61 75 35 98 46 3 109 38 139 112 136 60 132 142 137 102 19 146 77 87 70 95 59 14 121 67 129 32 93 50 97 7 22 138 119 79 134 91 9 135 78 101 126 131 141 104 27 125 84 57 45 55 99 34 88 147 83 108 148 73 24 96 116 103 20 110 63 36 118 130 85 81 42 11 105 6 106 18 113 10 151 80 39 51 94 31 90 68 30 127 48 17 21 120 26 44 82 29 2 149 25 76 111 114 128 144 37 124 143 123 33 117 145 8 23 74 52 40 107 140 58 150 62 47 64 41 53 122 43 100 54 49 92 86 15 66 16 72 5 12 56 133 71 13 4 65 28 69 > 36 1 -0.19 13 0.42 14 0.28 16 -0.14 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.19 28 0.19 29 1.1 3 -0.34 30 0.08 31 -0.15 32 -0.15 33 0.19 34 0.19 35 0.19 4 -0.34 49 0.15 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.19 7 -0.19 8 -0.56 9 -0.36 > 7.2 > 7 1 17 hydrophobe 1 8 acceptor 1 9 acceptor 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 30 31 32 33 34 35 rings 6 8 10 11 12 13 14 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0384342400000001 > 90.0116 > 35.523 > 10 15 18272369763956816991 10076449 9 16200150989607714985 10162869 55 14996284751920846827 10165383 225 17847059986576031479 10533779 47 17167853137823850200 106641 1 16370443358448141389 10883706 142 18040152911537032586 11135609 127 12031489026918691930 11135926 11 15719385162212594739 11534866 41 14562527375623485872 12089408 11 18342173384590140607 12522641 24 17968369075427225402 12664476 115 18409443700152259777 13383665 225 17417269657840063369 13540713 4 15070279560550251970 13540713 5 15983441551003780354 13553643 46 18336266757235837413 13617811 41 16630530640077335936 13740195 50 18113622309666853913 14117953 113 14836121061897547465 14118638 360 16056608608150543435 14150022 121 18337390444822936205 14251764 18 13190337959280141358 14251764 46 18131069329019953159 14428016 248 18202849855593472113 15065858 18 7997680971274064111 15183329 4 14979962484373103862 15439362 3 17414700271138840120 15461852 350 16773789326049349765 15510794 2 18411422804640943531 15706992 2 18186809097287557620 15773216 30 14764083211159902212 15840311 113 18261114088992715524 16087824 20 16200155353579181529 16728433 110 12468643850093849966 1754911 235 14477240453938433833 17686467 74 18187645851917730009 19315958 150 18411423886777653303 19841028 212 8790343126863735052 20105231 36 11026062549313191464 2026 5 10447667780940473300 20771845 140 14201386210708016152 20771845 171 17775013367124096118 20812841 46 18113616781827841200 21033648 29 17750789034615726072 21102433 48 12324243889166153697 21130935 74 16009576959511906513 21362267 2 18336813282411542157 21362267 313 18339641114532000491 22224240 67 16950278524890826274 232437 2 18259984864137776091 23576562 1 16772656892490213257 249057 3 15051727616712675403 3092352 35 18272085002940215479 3178227 256 13984664754504732714 335352 9 15339115741562227347 3383291 50 15285362812803649705 34797466 226 18408321073474395686 395649 100 18336542833327666343 4017518 198 12103844571132810389 4173938 188 17023192660742577921 44280117 145 18117844524043283315 45270241 37 18343588430396087262 45377200 153 11455593402043372965 4625314 4 18342175604666323951 504579 68 14908178651503078457 5758199 1 17458060465087172171 59520757 100 15769484444076121812 59682541 35 16950284014017279369 6081469 158 15769782342823375380 67123 10 18409448094652298651 9663363 56 14692568819870321386 9953998 17 17967816068296706555 > 657.63 36.79 1.67 1.3 30.09 0.98 0.12 17.82 -6.43 -2.39 0.07 0.2 -0.31 -0.68 > 1443.483 > 356.6 > 2 5 10 $$$$