60194065 -OEChem-04192409573D 66 71 0 1 0 0 0 0 0999 V2000 2.6205 3.2002 2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 2.4417 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -1.3826 -2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -4.6940 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 2.1668 0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 0.5140 -0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -2.7122 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 0.9193 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 1.6772 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.6639 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.2846 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -0.6263 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -1.4138 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -0.9704 -0.6759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3532 -1.4500 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 2.8732 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 3.2211 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 1.2435 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.2115 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -2.7641 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 0.3820 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8488 0.6813 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 1.7105 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 4.1927 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 4.2514 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -1.4016 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 4.7442 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -1.2447 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -3.8673 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -3.8729 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -2.3455 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -3.6393 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -5.9943 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 2.4852 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.0726 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 1.0424 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 2.4641 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 2.3608 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 1.0241 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -1.4122 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 2.3042 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 1.9011 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -0.2548 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -0.2527 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 0.9893 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 -0.3349 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7654 1.3860 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0386 2.7105 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 3.7289 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 4.9298 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 4.9988 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 3.8416 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -2.4195 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -0.7403 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 4.2249 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 5.8226 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -0.2474 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.3739 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -3.5708 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -4.5329 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -4.8575 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -2.1789 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -1.6563 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -6.7111 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -6.2437 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -6.1124 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 63 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 30 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 60194065 > 1 > 1 27 12 25 24 28 19 9 30 23 29 6 3 32 17 14 11 33 22 15 16 26 4 31 7 5 18 10 2 20 13 21 8 > 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.58 17 0.05 18 -0.19 19 0.57 2 -0.57 20 -0.15 21 0.16 22 -0.2 23 -0.2 26 0.28 28 -0.15 29 0.26 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.36 42 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 7 0.05 8 0.16 9 0.22 > 9.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 cation 4 17 24 25 27 rings 4 5 8 9 10 rings 5 7 12 13 15 20 rings 6 15 20 28 30 31 32 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1100000001 > 93.9677 > 56.008 > 10169797 241 18121251803514815251 10190108 129 17979646955166791411 10411042 1 17905048049726955010 107951 10 18125172777505361404 1100329 8 18342458118866689202 11136131 41 18262517108236605539 11297750 10 17752206085406684061 11445158 3 18268705018243910597 12977781 61 17751669687067109931 13140716 1 18337391650974899314 13540713 5 18130213931229076207 14400156 96 18408330991208594293 14790565 3 18121505914489634240 14849402 71 18338807706002838057 14955137 171 18122911928058354859 15230672 131 18191874625473592372 15347590 135 17898845743812065130 15439362 3 18336252496725291029 15927050 60 18269281320739230863 16090146 7 17902227055129699885 17980427 23 17559651989619851591 18785283 64 18335985289603362288 19319366 153 18341621455085398985 20642791 178 18337103592588537496 21796203 349 17979105719718874851 21927370 108 17905616501696915818 23366157 5 18335690642288651518 23559900 14 17823152146609250569 244849 19 17676478399164928813 249999 5 18410300202672541233 25147074 1 18131340930584035149 283562 15 17765142161740052535 3411729 13 18411428327541358593 4516262 110 18337950203499378197 5252454 2 18272931665622434449 563151 40 18123488312310697448 57527295 17 17487624245763139876 6058803 2 18201142318156670623 6679774 75 18187639241973521202 6703917 75 17904500827643104252 6898599 12 10443074051181732034 9555976 147 17258470762959827632 9896288 288 17978521054373855267 > 640.7 11.5 8.01 1.4 16.48 5.81 -0.19 -10.61 3.58 -16.32 0.93 1.01 -0.51 -2.92 > 1390.377 > 353.6 > 2 5 10 $$$$