26538 -OEChem-03282413273D 37 38 0 1 0 0 0 0 0999 V2000 0.1245 0.8696 -1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 3.7678 0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 0.5322 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 1.9107 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1065 -0.5480 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.0696 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 2.5346 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 2.9393 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -1.0457 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 0.0693 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -0.9556 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -0.7132 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -2.0225 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -0.4749 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -1.9326 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -1.2572 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -2.4660 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 -1.1381 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.7485 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 1.8296 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 2.7577 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 3.8532 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 3.2233 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 2.5702 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 0.0747 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -0.7021 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 0.5711 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -0.5577 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -0.8491 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 4.1040 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 3.5725 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -2.4323 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -0.3836 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.2734 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 -1.7779 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -3.2241 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -1.5630 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 26538 > 0.6 > 1 9 7 3 11 5 6 2 8 10 4 > 29 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.99 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 0.57 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 -0.14 6 -0.14 7 0.27 9 -0.15 > 4 > 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 8 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000067AA00000001 > 66.7207 > 35.52 > 10382601 240 18126306335154250249 11578080 2 17968087586600755372 12326174 3 18265329684628232245 12423570 1 13060510619637826533 12553582 1 18339367361690560487 12707595 3 18335699421054637671 12788726 201 17902518081775923443 13083527 12 18194934517759015906 13140716 1 18050283971032301472 13149001 5 17902481853785479917 13275264 69 18120938304385453074 13299463 15 16660942005571219251 13538477 17 17684377152800877710 13681431 1 18334855034636377548 14178342 30 17831311853936697051 14617773 55 17753348473413030562 14787075 74 18260838137333404094 14817 1 11806958594016002076 15309172 13 17759796340163474393 15502708 68 18121209050486651632 15852999 172 17609203903460517707 15906896 17 17686903808862080169 16945 1 18339080500950837588 1813 80 18200606799600036958 18981168 100 9727344796621638525 19868273 325 18266737970050185550 20361792 2 18411696552438440023 20645477 70 18266731558329138455 21296965 67 18338796715276583255 21524375 3 17692527136328140717 21731516 1 18337392643117580435 22112679 90 18125465049512512184 23419403 2 17535706876987470284 23557571 272 18125432009030905970 23598288 3 18049450244538825158 23598294 1 18051142397313218442 23728640 28 17183611105638020795 2748010 2 18197477551058122920 298252 57 16483053324883340708 3250762 1 18189872293363928341 404807 78 15883157697932137903 4340502 62 17904487651553793947 474 4 17981612876876446689 497634 4 14541489200158156636 5845 1 9766325507351418494 6138700 20 18340211907797525308 633830 44 17840603809112297301 6442390 28 16760583876759975464 7364860 26 18269559501618073255 81228 2 17908974418349373193 81539 233 18048308135414799325 90316 7 18053951657890431979 > 359.58 5.1 3.47 1.42 2.17 4.07 0.07 -4.27 -0.41 -2.41 -0.6 0.07 -0.42 -0.13 > 766.293 > 198.8 > 2 5 10 $$$$