24794526 -OEChem-04192419503D 53 57 0 0 0 0 0 0 0999 V2000 1.1996 4.3499 1.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 1.8529 -2.4144 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.3037 1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 0.1949 -0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 -1.1837 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -0.9945 0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.9176 0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -3.0865 -0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8254 2.5666 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 2.0180 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 2.1446 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 0.5101 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 0.6326 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -1.7595 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.5665 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -2.9198 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.9521 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -3.1553 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 0.3573 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -3.6818 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -1.7155 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.7301 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.3334 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.7616 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 2.0786 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 2.6823 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 3.0547 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -0.5427 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -0.0971 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 0.3406 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.7863 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 1.0050 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 2.1885 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 3.6592 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 2.5293 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 2.2335 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3326 2.4489 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 2.6660 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5783 -0.0095 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 0.1781 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 0.4039 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9346 0.1172 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 -1.7866 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -4.1013 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -4.7447 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -0.0142 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 1.0628 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 2.3692 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 3.4423 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -1.0550 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.2487 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.5100 -3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 1.3053 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 M END > 24794526 > 0.8 > 1 40 62 46 43 4 76 50 14 78 35 73 45 90 72 42 54 70 41 39 18 75 53 55 34 5 23 48 80 84 85 8 10 86 79 61 36 2 30 7 60 24 16 33 6 27 64 9 63 37 38 66 74 49 26 12 81 68 47 82 21 88 11 15 51 3 77 29 89 67 69 17 13 44 83 19 56 25 32 22 31 58 87 65 59 20 52 28 57 71 > 39 1 -0.19 12 0.27 13 0.27 14 0.72 15 0.11 17 -0.24 18 -0.15 19 -0.02 2 -0.19 20 0.16 21 0.57 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.53 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 6 0.33 7 -0.57 8 -0.62 > 6.2 > 8 1 3 acceptor 1 5 donor 4 5 7 8 14 cation 5 6 15 16 17 18 rings 6 19 22 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 4 9 10 11 12 13 rings 6 7 8 14 15 16 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017A559E00000001 > 91.5458 > 40.715 > 10165383 225 18408895031787439413 10675989 125 18194686968908720498 11273773 38 18336826378019352885 11578080 2 18266174118644781676 11607047 403 12131933343287931554 12293681 160 18339375127576234352 12422481 6 17313373483794118230 12788726 201 18271812255215561928 13617811 41 17253712088948748223 13690498 29 18054517068966434407 13944108 23 17906729207754667469 14114211 80 18269848540691666359 14251757 5 18410015446440874221 14790565 3 18338802200071464425 15081414 286 18200314295590168355 15210252 30 18335706039841781948 15238133 3 18409720755960856202 15475509 8 17630913549997246001 1601671 61 18412538782566268435 16992727 255 18335712658534163028 17349148 13 10735878395704146763 18608769 82 18335144232987893555 19319366 153 18040428854770518139 20642791 105 17689138025317013594 20642791 239 18339656640997050528 20715895 44 18260545568086779574 20764821 26 18192685969378173989 20771845 165 17044019854297921224 23559900 14 17916587699243554808 24180151 248 17477213098555040910 3493558 16 17241066369283492205 350125 39 18410575128568086275 46194498 28 17700976805862429119 465052 167 10519980469969456596 508706 21 18267010838313537031 5252454 2 18334284354327405407 5776283 40 18046078317270765132 7808743 9 18260548931199451831 > 613.22 12.57 4.42 1.86 8.94 0.4 -0.24 -7.23 -6.65 1.61 1.08 -2.03 -1.52 -0.04 > 1359.901 > 330 > 2 5 10 $$$$