46903037 -OEChem-05062408563D 53 56 0 1 0 0 0 0 0999 V2000 1.8184 -7.1507 0.0325 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.8161 0.9386 0.4561 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 0.5772 -2.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.9875 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 0.2419 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 1.2575 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -1.0290 0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5623 -0.3906 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2624 -0.2532 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 0.1922 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 0.7254 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -2.5309 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 0.8194 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 0.2059 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -3.4028 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -3.0362 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 2.2642 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -4.7799 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -4.4132 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -5.2851 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 3.2605 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 2.6100 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 1.1835 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 4.6026 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3557 3.9521 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 4.9483 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 2.3469 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -0.0529 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 2.2740 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 -0.1259 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 1.0375 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.8811 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -1.1390 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -0.8349 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 0.6197 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 1.3201 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.4134 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 0.2273 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 0.7323 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -3.0226 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -2.3943 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -5.4456 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -4.7909 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 2.1964 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 3.0051 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 1.8432 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 5.3783 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 4.2214 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 5.9933 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 3.3167 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -0.9958 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 3.1899 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 -1.0967 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 3 10 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 46903037 > 1 > 1 11 5 10 118 40 114 115 70 22 120 46 108 34 97 3 63 27 74 7 76 116 125 24 87 84 61 127 94 26 117 62 39 48 12 59 106 67 124 53 73 112 58 69 75 119 23 82 57 55 72 86 50 110 113 56 96 28 85 93 42 122 98 6 64 2 111 35 47 33 66 44 100 25 21 99 14 30 126 102 83 8 91 45 51 81 88 38 79 15 20 17 123 105 4 90 121 36 54 89 104 13 29 31 52 18 103 71 107 109 60 9 43 92 77 101 80 49 19 41 32 65 68 78 95 16 37 > 45 1 -0.11 10 0.57 11 0.06 12 -0.14 13 0.44 14 0.57 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.11 20 0.11 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.14 8 0.06 9 0.3 > 7.8 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 12 15 16 18 19 20 rings 6 17 21 22 24 25 26 rings 6 23 27 28 29 30 31 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBAEFD00000001 > 84.9321 > 45.672 > 10411042 1 17761212111576618778 10816530 23 18336829787917145651 10937287 8 18338795740250233970 11059845 2 17979325850527231056 12107183 9 18191002682439874152 12522641 24 18341055103949759489 12788726 201 17107345114371220608 13248334 5 18338235947393784930 13533116 47 18265055739583883299 13692114 37 18335979873734381450 13835254 42 17256809422284744346 13955234 65 18338798909920501707 14400156 413 18337941287469401653 14565420 104 18411698811802052417 14790565 3 18266177416778173149 14849402 71 18409730621542439160 15142526 21 18268987751134803001 15198563 99 17259066719129301846 15400415 2 18337954605703420293 16096371 109 18409731746797835121 16114785 44 17981884460358845187 17980427 26 18341878706830877406 19319366 153 18343576365337028017 19427546 62 18409449227716556291 1979834 28 18041002838742634677 21033648 29 18266458892145949600 21049683 118 18192413376583820776 21049683 271 18045792195708808174 21120745 212 17187575945206090734 21130935 74 18337961079046856187 21716022 299 17685521765912651814 22899556 105 17620491116713866654 23523787 8 17901992691523465022 23559900 14 18047748201261590763 23845131 108 18337669848833170770 27425 322 18271245035821614389 34797466 226 17917721193159303549 3627633 1 17113539770981824566 44426701 97 18118397350716512450 5219985 13 18268709583424990661 5372103 7 14835262446564724048 57634706 280 18128815416515148169 6058803 2 18130217152670611245 6371380 46 18411425038239468524 653340 110 17977105978724644874 6695519 79 18124061128357782963 6697151 62 17686593781475808959 6700243 42 16899093205450059676 77188 2 17834674899002243106 9555976 147 17474632498506792904 9658208 31 18194129731736387996 9777508 108 17978510059605379656 9849439 229 18338233889887821561 9962374 69 18266729196324277439 9981440 41 18263926708081237121 > 628.15 15.78 9.33 1.17 46.86 13.68 -0.18 -17.75 2.74 -19.13 1.98 -1.27 -0.78 0.61 > 1329.827 > 359.9 > 2 5 10 $$$$