22707488 -OEChem-04232411373D 52 55 0 0 0 0 0 0 0999 V2000 -7.5931 1.3950 -2.7055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8475 1.1256 -0.0325 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -1.6101 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.8559 0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 2.0391 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -1.1672 0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.5869 0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 -2.7700 -0.7224 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.3728 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -2.2533 -1.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -0.5562 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -1.9270 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 0.2485 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -1.1037 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -1.5206 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -0.9015 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -0.5867 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -1.0126 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 0.7129 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -0.1057 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 1.5985 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -3.0645 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 1.1885 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 0.0102 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 0.4613 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 -0.0634 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8336 0.8387 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 0.3143 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5566 0.7652 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 3.1937 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 2.8548 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -1.3489 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 0.1094 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -2.1966 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.8571 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.6735 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 1.0945 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.2409 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.7144 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.9895 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -0.2375 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9173 -0.4095 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -4.0626 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.5183 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 -0.3777 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4990 0.2639 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 3.1644 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 2.5791 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 4.2295 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 2.2334 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 3.5047 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9172 3.4810 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 22707488 > 1 > 1 94 89 61 69 29 39 15 93 59 36 55 28 20 7 90 23 41 38 24 82 19 77 9 88 68 65 58 54 74 95 26 34 83 62 35 57 53 33 18 17 8 44 4 71 66 32 46 81 27 12 56 49 87 64 86 52 22 42 76 96 10 79 47 2 84 45 40 75 37 72 50 97 63 92 5 43 30 21 70 91 6 78 67 73 14 48 31 80 85 3 51 13 11 25 16 60 > 37 1 -0.18 10 -0.62 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.69 18 0.31 19 -0.15 2 -0.19 20 -0.15 21 0.08 22 0.47 23 0.08 24 0.12 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.19 3 -0.57 30 0.28 31 0.28 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.84 7 -0.66 8 -0.62 9 -0.55 > 7.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 8 10 22 cation 6 17 18 19 20 21 23 rings 6 24 25 26 27 28 29 rings 6 6 7 11 12 13 14 rings 6 8 10 15 17 18 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 015A7D2000000001 > 126.5398 > 50.927 > 10 15 17167582713238867401 10299344 5 17274820225943419039 10411042 1 17910120114979834582 10638233 991 18060700581196240137 10835480 77 18411984676108726155 11607047 141 16805871920033676248 11761917 142 16879054249404227581 12838862 33 18130218368331641808 13685833 64 9439406830343682865 13878862 14 18341321249945727476 14040221 8 16773515461834374145 14068700 675 15697995228830056003 14117953 113 18202569458848705726 14415360 78 17984412208333888184 14556957 393 17203620276539641953 14598715 104 17531236245983089093 14681490 219 18343864394455451633 15183329 4 17203892959638772697 15276724 80 18271247110839989221 15328684 2 14346068686337705981 15419008 47 18186801349008761701 15483637 11 18053387600205746440 1577012 14 17346600764288444441 18222031 100 14908178642628814411 18335252 114 18273494572625481220 20157964 124 18343023281171489966 20554085 129 17313101943050357107 20721686 146 18042695069470297748 21033648 29 17821733865986256898 221357 26 18341897346936421072 23081809 10 17275385379009510163 23516275 100 18187637054760358869 23522609 53 16916526791041619707 23559900 14 18260555536347151122 24771293 8 17749671899497159052 249057 3 18201721734824852502 255183 451 17486505802283760862 3459 39 16805871953512211991 34797466 226 18341333301682086319 3918712 181 17603853469770033741 397830 11 18189347912691254091 4073 2 18334019431722643587 4093350 32 18342455915759450199 4169191 19 18411987970517765369 44249763 50 18040715896494225275 44317340 157 18342176683098734611 44555599 121 17916596341002740593 49967989 163 16200148854887630511 504579 68 17346602979932510589 58902169 19 17704348866575532709 9658208 31 17676778633689058803 > 590.05 23.88 2.97 1.64 33.38 0.59 0.27 14.69 7.92 -6.91 0.11 2.33 0.13 3.08 > 1271.189 > 326.5 > 2 5 10 $$$$