14950 -OEChem-09292112233D 55 58 0 1 0 0 0 0 0999 V2000 3.6837 -0.8340 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.4372 2.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 0.9998 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -2.4074 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -2.3105 -2.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -1.3797 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 3.1601 -0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 3.9622 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -1.8727 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 3.2887 -0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7332 0.9501 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5719 -2.2611 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -2.1717 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 0.4475 1.3195 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5303 0.4541 -0.1026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5810 -0.0347 1.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7676 -1.3076 0.4709 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0568 -1.2019 -0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0750 0.8807 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -2.5089 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.0726 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 2.2292 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 0.3254 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 1.6768 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 2.6302 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 -0.6911 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -0.2575 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 2.1104 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.0940 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.2111 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 1.4917 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -0.8103 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 0.5381 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -2.6784 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -1.7906 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.1564 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 1.4538 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -0.2325 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -1.5014 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5318 -0.4249 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -3.3131 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -2.8278 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -0.3634 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3429 0.6752 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -2.4771 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0213 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -1.4532 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 4.0377 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 2.5408 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 4.1301 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -2.8705 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 -3.3076 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -3.0608 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 1.9169 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.9207 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 16 1 0 0 0 0 3 44 1 0 0 0 0 4 17 1 0 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 26 2 0 0 0 0 10 28 2 0 0 0 0 11 33 1 0 0 0 0 11 54 1 0 0 0 0 12 35 1 0 0 0 0 12 55 1 0 0 0 0 13 35 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 14950 > 0.8 > 1 4 31 13 11 32 6 16 25 5 19 28 14 34 9 22 26 12 7 10 30 18 24 27 17 20 8 35 21 15 33 3 23 2 36 29 > 45 1 -0.56 10 -0.57 11 -0.53 12 -0.65 13 -0.57 14 0.28 15 0.42 16 0.28 17 0.28 18 0.28 19 -0.14 2 -0.68 20 0.28 21 0.08 22 0.08 23 0.09 24 0.09 25 0.08 26 0.4 27 0.09 28 0.4 29 0.09 3 -0.68 30 -0.14 31 -0.15 32 0.09 33 0.08 34 0.14 35 0.63 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.4 47 0.45 48 0.45 49 0.15 5 -0.68 50 0.45 54 0.45 55 0.5 6 -0.53 7 -0.53 8 -0.53 9 -0.57 > 4.2 > 22 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 3 12 13 35 anion 6 1 14 15 16 17 18 rings 6 19 21 22 23 24 25 rings 6 23 24 26 27 28 29 rings 6 27 29 30 31 32 33 rings > 35 > 0 > 5 > 0 > 0 > 0 > 1 > 600 > 00003A6600000001 > 128.5016 > 111.787 > 10165383 225 17631448029715158496 10411042 1 18408322194017748053 10622 236 16953354821186993866 11578080 2 13541367999046913953 11607047 403 16262044968783658091 12107183 9 18410580548758941337 12166972 35 18272370909969442857 12236239 1 17603584101978205112 12342043 65 17630053659560119502 12422481 6 17775566425150188503 12516196 113 18410572902999164176 12623949 98 17703802379590602830 131258 43 17559139652357878564 13140716 1 18337104691377712393 13782708 43 17917989443045343519 13811026 1 18409441505360005314 13862211 1 18408600396777842979 14117953 113 18337387137876966285 14347332 77 18408603656383603861 14394314 77 18334854983334621145 14955137 171 18343018887135207057 15131766 46 15337396160615415168 15183329 4 18113901554669768911 15196674 1 18336547222430288549 15510800 12 17916027846436820966 15927050 60 17762058044414220524 17492 89 18120375621221696587 17909252 39 18127700318641355006 1813 80 17676205771256572932 18608769 82 18342738516576956326 19319366 153 17095515193711335346 1979834 28 17917713509272517054 20028762 73 18341610451548017943 21033648 29 17631432527970041880 21130935 74 18273496762510669731 21267235 1 18335425694646854259 21279426 13 18334855018116001853 21682296 61 18411707608285445111 22122407 14 15985104145385463059 23522609 53 18045251338693163197 23559900 14 18411980282130484729 24771750 20 17829058945911674116 3004659 81 18186526505655909564 3103668 31 18042963178187451981 335352 9 18408321073817261261 3383291 50 18188772863963257587 3411729 13 18190738833803502976 350125 39 18408320003579425169 4073 2 17823982440268596354 4144715 1 18335991981763653547 4340502 62 15123515838685830319 5104073 3 18339083795681832465 563151 74 16844149329187786464 59755656 215 18336827472797897183 86090 222 16844190981897311262 > 643.98 16.72 3.57 1.26 5.6 1.62 0.27 -11.01 -1.63 0.57 0.87 -2.27 -0.89 1.55 > 1440.985 > 337 > 2 5 10 $$$$