52072354 -OEChem-04242407023D 61 64 0 0 0 0 0 0 0999 V2000 8.3175 -2.5598 0.7477 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.6346 -2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 2.1625 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7868 -1.6318 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 1.5585 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 -0.5661 -0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 0.9779 1.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 0.0808 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 1.6075 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -0.4972 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.1249 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 0.0912 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.4042 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 2.1029 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 -1.0371 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 -0.4132 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 1.9461 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 -2.4577 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9281 -1.7612 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 2.6677 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 1.1545 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 3.7936 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 0.4373 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -0.6159 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 0.7945 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 -1.3120 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 0.0985 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 -0.9547 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7721 -3.0045 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8377 -3.7486 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -0.2922 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 2.0210 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 1.9800 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.2890 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -1.5893 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 3.2178 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.8891 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -0.3239 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -0.2455 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 1.6527 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 3.1810 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -0.3378 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 -1.0143 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.0946 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 0.2486 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -3.1515 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 -2.7921 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -1.6267 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -2.4350 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 4.1170 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 4.6483 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 3.5118 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -0.9077 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 1.6089 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 -2.1065 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0912 0.3811 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 -3.0761 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 -3.4819 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8619 -4.8050 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6532 -3.6744 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 -3.3116 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 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 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 52072354 > 1.2 > 1 45 53 44 62 78 6 92 20 26 18 14 84 25 11 58 52 67 55 50 49 15 33 75 87 7 94 37 85 90 23 77 47 9 12 30 93 32 54 31 57 82 69 79 24 80 8 91 63 3 74 28 21 34 59 81 43 13 22 89 64 51 71 60 66 16 73 5 35 10 17 72 41 36 46 83 48 4 19 88 65 86 40 29 39 38 76 70 27 42 2 56 68 61 > 31 1 -0.46 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 17 0.05 18 0.23 19 0.23 2 -0.57 20 -0.04 21 0.43 22 0.18 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.28 4 -0.36 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.57 8 0.06 > 9.4 > 7 1 2 acceptor 1 4 acceptor 1 5 cation 5 3 7 17 20 21 rings 6 1 6 15 16 18 19 rings 6 23 24 25 26 27 28 rings 6 5 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031A8FA200000001 > 59.5836 > 35.523 > 10 15 11239993460295263237 10740516 88 18270976707872529079 11386260 185 15864078689241380694 11421887 103 9150897131253923639 11607047 141 12030972208628579460 12120059 9 18197474377356729615 12522641 68 11169913892541216225 12539765 74 10953727894332728873 13673619 4 18343585139829061721 13782708 43 18411136914173783880 13974486 7 18337942484720973842 14068700 675 18187368713861424604 14359421 15 18113893875796453787 14428016 167 18270959163500726567 14849402 71 14619926319784817722 14904525 67 8213266639627595070 14931854 50 17385996296103225571 15152005 77 18131349713830014767 15183329 4 16226335807636423832 15238133 3 10519695718128092624 15510800 12 18343588438347906335 16110190 28 12319442291078208938 16126227 98 10087639304099681873 16990366 60 18411131438132335634 19303781 99 18341036484681053966 19841028 212 18341895242328548027 2026 5 18410572860013445011 20982279 24 17751649978328520827 21033650 10 16950840298488068613 21095123 293 10519690216766259546 21130935 74 18201158733679515546 21307412 95 18041563659020135115 21987483 16 18341607132339775234 22002106 203 18200581622908358327 22149856 69 17274834519325477088 23522609 53 18122099500556327440 23559900 14 18187082900899244249 23569917 315 18270970021473852950 23569943 247 18411140212846051859 25242607 90 18271520996530237051 2747138 104 17561080260146871992 3383291 50 18202563981737307079 393628 194 9295283937656531643 406291 66 18411136948106345123 439807 62 18335140873262840049 4516262 110 9871205904119437595 465052 167 17988930024044012853 54039377 194 18202570566464614278 5470011 282 17095815398623262718 5718773 13 18410855455996854946 58083652 198 15553862413934416024 59682541 35 17703498944751783130 59682541 52 15285359475856413482 6081469 158 18333166168218502959 6126387 218 16630520692864889681 636775 8 18271535221556587862 > 588.68 27.96 3.82 1.34 2.17 0.18 -0.14 36.73 -2.53 4.34 -0.4 -1.6 0.02 0.45 > 1228.639 > 336.9 > 2 5 10 $$$$