61121 -OEChem-04242404183D 55 57 0 0 0 0 0 0 0999 V2000 2.8711 -1.9082 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -1.5776 1.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2754 -0.3194 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 0.4115 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 0.4880 -0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 0.1929 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 0.0215 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 1.0088 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -0.4812 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.4861 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -0.0353 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 0.8630 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.1905 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 0.9247 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 1.0570 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.2717 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -0.8424 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 1.4535 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -1.2712 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1189 0.9706 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 1.6645 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 1.8791 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 2.0754 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.2418 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -3.9011 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 0.9909 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -0.6588 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.0267 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 2.0563 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -0.5105 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -1.5101 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 -0.4773 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.2181 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -1.0565 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -0.0659 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 0.9897 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 1.9301 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 0.7393 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.1352 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -1.6155 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -0.8339 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 1.5712 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 2.4343 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 -2.2350 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -1.3889 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4242 0.9294 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 1.6577 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 1.8159 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 2.1971 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 2.5473 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -3.8089 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -3.2099 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.3338 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -3.9234 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -4.9246 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 61121 > 1 > 1 23 18 47 35 22 36 11 49 4 20 29 43 12 46 9 7 26 37 28 48 10 21 16 14 6 25 32 39 13 24 38 44 40 8 15 30 34 17 33 42 41 27 19 3 45 2 31 5 > 27 1 -0.43 10 0.27 11 0.27 12 -0.14 13 0.66 14 0.27 15 -0.15 16 -0.15 17 0.27 18 0.27 19 0.28 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.56 38 0.15 39 0.15 4 -0.81 48 0.15 49 0.15 5 -0.81 50 0.15 6 0.2 9 0.27 > 9.4 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 6 12 15 16 21 22 23 rings 6 3 5 17 18 19 20 rings 6 4 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EEC100000001 > 56.3334 > 35.522 > 10554248 39 17915730986791998789 10670039 82 15769790030461278201 11963148 33 18263073469546982427 12107183 9 17836371450071133345 12596602 18 18412265017762463297 12730499 353 18411704305001758050 12788726 201 17203335477004490689 13073987 5 18412548687451780593 13533116 47 18341333301465782435 13540713 4 17897709982216471172 13955234 65 18341043039418630922 14341114 176 18410015408345318153 14461889 52 18260833747539192003 15183329 4 11311787180570458765 15537594 2 18131066065398475535 1577012 14 17917991656119025945 15788980 27 11386365950602451961 15880784 105 18410016499203734163 15927050 60 18342454897895367166 17844677 252 18264212413817375437 17980427 23 17169271648929841118 1813 80 16370447731178530031 19377110 9 18113613500082768097 21049683 271 18190747436886455550 220451 1 18202284719438036119 22079108 93 18262512714547968296 22149856 69 18115047233781725097 22224240 67 17822286946236648712 23081809 10 17989200414089570317 23559900 14 18260554376685122655 239999 70 18186801344528794322 27425 322 17986106538440150636 300161 21 18334852819245590437 32027 91 17825653466294916443 3411729 13 18410009940477559902 3663271 9 18343305856150133955 4073 2 18260835929641203459 42630746 31 17967531268128910186 4325135 7 17603863442192925029 4340502 62 18333729134845514314 5104073 3 18271813363643873553 54076057 127 18272378567811923278 70251023 43 18194124006302408834 > 486.92 17.02 2.87 1.27 30.59 3.51 -0.1 -4.66 2.29 -5.71 0.13 -1.08 -0.14 0.21 > 1010.625 > 276 > 2 5 10 $$$$