60184413 -OEChem-04232406553D 64 69 0 1 0 0 0 0 0999 V2000 -4.4105 -2.6311 -0.7964 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -2.7104 2.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 1.9189 -2.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 5.2607 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.9157 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.9570 -0.7516 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6517 2.5313 -0.5976 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.9596 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.5624 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -1.5201 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.6012 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 0.5953 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 0.4852 -1.1044 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8076 1.1785 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -2.6749 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.4443 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 1.6083 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 -3.4609 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.7878 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.1990 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 2.8221 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -4.0648 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 0.6451 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 1.6467 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 4.0632 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.9810 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 2.8819 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 4.0709 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.7213 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -0.0367 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 -1.5174 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 0.1673 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -0.5731 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 6.4433 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -2.4418 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -0.8623 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -0.7980 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -2.3767 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -1.5478 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -2.6751 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 0.9794 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -1.7234 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 -4.2035 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 -2.8568 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.4619 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -4.6200 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 3.2192 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -0.5917 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.2452 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -3.4806 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -5.1147 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -0.0965 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 0.5526 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.7351 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 4.9523 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 2.9043 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 2.0035 -3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 0.5486 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 -2.0940 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 0.9028 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7024 -0.4143 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 6.5620 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 6.4845 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 7.2938 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 4 34 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 13 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 47 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 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60184413 > 1 > 1 12 18 33 43 27 44 38 20 32 21 40 34 46 15 24 10 47 36 9 22 17 31 35 37 30 28 39 45 23 42 14 5 29 11 16 25 8 13 2 7 41 19 4 3 6 26 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 15 0.05 16 0.58 2 -0.57 20 0.41 21 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 47 0.27 5 -0.51 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.03 8 0.16 9 0.22 > 8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 15 18 19 22 rings 4 5 8 9 10 rings 5 7 12 14 17 21 rings 6 17 21 24 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396575D00000001 > 94.1451 > 66.152 > 10074138 170 17327997903403552576 10411042 1 18339365145882925134 11227688 84 18051680054247367871 11297750 10 18186798050621097093 11488393 25 18337663209024812244 12107183 9 18198356069913158153 12293681 160 17253962296294980205 12788726 201 17900828145706347458 12988421 55 17835782472168102512 13140716 1 17978227489343651008 13540713 4 18042104545193482205 13673619 4 17968388844550037599 13785724 45 18342466889580213154 14444916 359 18121222249813202548 14739800 52 17560235963554102033 14790565 3 17833834150422256917 14849402 71 18339934804284658144 14955137 171 18340491045451956422 15081414 286 18412254044004905752 15444296 121 18052263886473810305 15775530 1 18041820858055425837 15927050 60 17980767352724863446 17492 89 18266748064084181275 17980427 26 18126847333466284804 1813 80 18128829564037428190 18393751 57 17688589790059354081 19304671 126 17539073578077359471 19319366 153 17913213345091774561 20028762 73 17185321378843129530 20101258 96 18195808466626597888 20642791 268 18130234774415375483 21639891 77 18117556215256055268 21796203 349 17976582413573979323 21927370 108 18269000774003093874 22182313 1 17677313005520117487 2260408 40 17988350538381918026 23558518 356 16680330501452384022 23559900 14 18409732889465188947 244849 19 17895739778033842751 3411729 13 18198350739278689305 3418910 222 18265340504990871910 3552219 110 17753645401850936038 437815 12 18336551499980390459 4516262 110 18122902294784294309 5171179 24 18334850611331758829 6058803 2 18058173993828263671 6086070 43 18336540500853650709 6371380 46 17907874134477569788 86090 222 17313391166253740723 > 659.88 12.57 7.18 1.72 10.99 11.41 0.6 -14.44 -4.18 -14.7 -0.94 1.59 -0.15 1.41 > 1451.124 > 361.2 > 2 5 10 $$$$