54644182 -OEChem-03282418543D 62 65 0 1 0 0 0 0 0999 V2000 0.4436 -0.6778 -0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 2.9556 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 1.8299 1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4391 -1.4493 -1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 0.3387 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -2.0488 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 0.1592 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -2.4213 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -1.6283 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 0.8682 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8677 -1.2641 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7535 0.2065 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.6875 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2572 -1.2223 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -2.7011 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.6184 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -2.7577 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 0.8714 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 -1.0096 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -0.7580 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 0.3794 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 0.2546 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 -0.4288 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4881 1.4185 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 1.4349 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 0.0642 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2648 -0.1979 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8611 1.6495 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7495 0.8412 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 2.4247 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 1.0539 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2384 2.2342 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 -2.7252 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9359 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.7115 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 0.2043 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 0.7867 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 0.9408 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.6348 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -1.8412 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -3.1933 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -3.2659 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 1.4553 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 1.4638 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -0.5009 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -2.2946 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.7893 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 3.5304 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.5719 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -0.6091 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 2.0884 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 1.6201 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -0.8492 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -0.8229 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 2.4583 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8186 1.0211 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 3.3449 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5924 0.9056 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9878 3.0049 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 -3.4211 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 -3.0989 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 -2.6719 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644182 > 1 > 1 92 65 81 54 45 13 8 74 84 62 101 77 69 46 103 20 80 99 47 36 82 14 73 28 49 86 94 40 104 32 63 37 43 79 78 66 15 91 9 41 102 72 30 16 48 93 60 98 7 22 53 95 55 50 10 34 75 70 17 57 12 100 11 42 24 52 85 19 88 89 44 61 97 96 67 2 25 76 58 5 38 90 33 3 21 68 27 56 6 64 71 87 83 31 39 18 26 35 29 59 23 51 4 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CDD600000001 > 87.932 > 55.877 > 12144603 126 18272656710801159553 12838862 33 18335974364288125588 13165053 371 18412824685507666201 13617811 41 18409727379249397648 13673619 4 12391515261178658498 14117953 113 18260841406262725772 1454969 45 18413952784573601998 14849402 71 18409451405745659801 15198563 99 15051745148473793162 15301273 46 13901905592550907331 15728490 51 18272650156063718383 15840311 113 18335144154908251894 15890870 6 18335707170230304292 16992752 21 17561084705248418233 16992787 43 18408041822990291268 1754911 235 18342178864688666836 18365409 1 18201717418029448591 20105231 36 15339116845120942319 20157964 124 18260268517290646722 21049683 271 18201717362484867889 21150785 3 18342457045214548944 21521721 280 18259989245178407139 21585482 57 18335983168358873628 23522609 53 17844264946941471545 23559900 14 18201145599885548747 24771293 8 18409454669857377972 397638 26 14996286920467485009 4073 2 18408045109125868419 437795 163 18340767156267877887 4625314 4 18341332193179525894 5776283 40 18201434818214125163 6004065 56 18411139177479305788 6081469 158 16298384631488432462 > 630.74 29.02 2.93 1.23 11.09 0.91 0.24 -11.18 -6.43 -2.31 -0.31 0.63 0.24 -3.11 > 1341.387 > 348.8 > 2 5 10 $$$$