7259486 -OEChem-05112409213D 49 51 0 0 0 0 0 0 0999 V2000 -8.5327 1.1214 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.9132 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 0.3759 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 3.0186 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -2.7688 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 0.3129 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -1.5852 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9075 -0.5037 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 1.2101 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0959 0.3804 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 2.0028 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 -0.1626 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.7350 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -1.5344 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.1109 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 0.2608 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -2.0085 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8444 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -1.7292 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -0.5936 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -1.5592 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 0.7755 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -1.0560 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 1.6825 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 -0.1491 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4187 1.2201 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 3.4227 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 -1.0077 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2298 -1.2640 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 0.6013 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 1.9131 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9321 -0.2388 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8452 1.0742 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 2.5841 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2497 2.7065 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 1.8065 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -2.2608 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 1.0158 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.0798 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 -2.5975 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -2.4008 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -2.3092 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 1.1102 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 -2.1185 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 1.9217 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7001 -0.5089 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 3.0546 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 3.1459 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 4.5163 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 40 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 11 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 45 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 7259486 > 1 > 1 57 58 66 75 55 87 4 67 53 69 21 65 12 76 18 9 79 80 25 73 68 44 36 37 29 71 34 85 89 60 64 82 14 70 20 30 49 22 10 81 59 51 72 63 19 31 39 38 45 42 62 15 35 83 90 43 16 78 32 23 26 47 52 24 77 50 28 6 56 84 11 41 7 88 54 17 3 40 13 61 2 46 48 5 33 74 8 27 86 > 36 1 -0.56 10 0.28 11 0.28 12 0.1 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.57 19 0.34 2 -0.43 20 0.09 21 0.63 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.84 7 -0.55 8 0.37 9 0.37 > 9.2 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 1 6 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 20 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 006EC55E00000001 > 98.0235 > 45.672 > 10 15 17822010899977060019 10066227 112 18408319982441614269 10299344 5 18202562861150872791 10835480 77 18408885156845573803 11135609 127 18201431541491610336 11315181 36 18341894079273235499 11408170 253 17987807311019378617 125118 31 18407762542804879988 12539765 74 18059582351921932855 12664476 115 18334852810634784348 12925494 130 18265895937601739928 13685833 64 9727637211133441630 14117953 113 18201727241510346790 14251757 52 18408602552249922313 14251764 18 18342737403763467687 14429380 56 18409157831376006844 14849402 71 18342178890891675841 14933364 13 18409731759424104722 15064981 194 18191603036482461542 15183329 4 18342739615318275697 15276724 80 18336260150636366533 15419008 145 18188196604190671224 15419008 47 17095234817639545644 15461852 350 17704067418033348415 15483637 11 18119808007113646740 15840311 113 18408325488505376620 16087824 20 18409168832159330148 16120349 18 18409444795600496253 16989713 51 17130696370650694743 17093844 174 17676209066361424595 18335252 114 18341610421862450796 19301679 30 12829749792831428138 195137 175 18131635569566929593 20157964 124 18410856543172492686 20281389 69 18187081720188633623 20691028 202 18341047509941223352 20721686 56 18334297587406903113 20771845 171 17417820517354506262 21150785 3 17131832071060326399 22224240 67 17749108881209837179 23576562 1 17274246392031400421 255183 451 17914624844067514270 306946 40 17240751858473233189 33532 11 9511463316206403269 34797466 226 18201723929320713902 3711267 37 18129957668017043561 397830 11 17604445118403944761 4073 2 18114748234389465314 4169191 19 18412263918066413621 4325135 7 18342174462373496982 444735 82 18187650227730120340 44555599 121 18342744004880574521 4760202 170 18338785767875263229 5758199 1 18260550000646347539 57676310 115 17533231989160007828 58902169 19 18131344237445096310 59682541 35 17821737126715234603 60111433 81 17486758947925576584 6328613 192 18413390943038221785 67123 10 18410854365977365111 99344 41 18413107273075143238 > 516.34 28.08 2.74 0.71 13.52 1.36 0 13.09 1.07 -3.69 -0.08 0.79 0.09 -0.98 > 1097.033 > 286 > 2 5 10 $$$$