3593106 -OEChem-05221314233D 62 66 0 0 0 0 0 0 0999 V2000 4.6485 2.2844 -0.0741 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8052 3.7513 -0.3597 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 3.0691 -0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 2.9192 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.2715 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 1.1103 -1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.2618 1.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 -1.4012 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 0.3114 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 0.2536 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 -0.4301 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.4896 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 -1.3081 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 1.2322 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 0.9012 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 0.7556 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 0.0712 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -0.4166 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.0744 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.3075 3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -0.4052 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -0.7978 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -2.1285 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 0.2325 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -2.3921 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -0.1235 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -3.1874 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 0.8799 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -3.7213 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -4.5073 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -4.7742 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 1.3748 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 1.3586 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2934 2.3442 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 2.3278 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8424 2.8208 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -0.4101 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 0.9684 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 -0.4795 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 0.8705 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 -1.0464 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 0.2954 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 0.2323 -3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -1.1481 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -1.7677 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -2.1239 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 1.3210 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 1.0078 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -0.4456 3.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -0.6031 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -0.7672 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.1907 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.6690 4.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 1.2718 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -3.0098 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 -3.9568 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -5.3230 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -5.8011 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 1.0138 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0445 0.9848 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 2.7281 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 2.6990 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 36 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 49 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 M END > 3593106 > 1 > 1 39 26 13 38 7 35 31 42 3 19 36 32 10 21 46 47 28 8 43 29 34 20 6 5 16 45 27 15 14 11 22 33 17 44 12 18 37 41 4 25 23 30 9 24 40 2 > 44 1 1.45 10 0.36 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.14 19 -0.15 2 -0.19 20 0.14 21 0.54 22 0.09 24 -0.15 25 0.31 26 0.31 27 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.62 9 0.36 > 7.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 6 14 15 16 17 18 19 rings 6 23 25 27 29 30 31 rings 6 28 32 33 34 35 36 rings 6 6 9 10 11 12 13 rings 6 8 22 23 24 25 26 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0036D39200000001 > 99.7631 > 50.798 > 10010297 198 17096355155811542107 10674148 151 17968104114747310964 11796584 16 18271811246409982710 1200032 147 18115598036871157681 12107183 9 18191001465903663874 13726171 33 18269276939915118817 13782708 43 17488467558012107038 14294032 229 18342173411030026131 15183329 4 18272375230896446020 15230672 131 18409451350101242590 15320295 40 12751232550099288524 15328829 1 17604425344660051943 15392192 104 15647351727534394665 15406563 190 18194683893770522866 15419008 42 18131358505363747246 19053607 189 17976812100489740057 19304144 158 17912637210222036832 21033650 10 18189622807482700626 21315764 119 18341339929022027718 21458453 9 12324236213104377690 21772528 278 16588031229312796650 21814621 53 18200594808604747296 23559900 14 18202285809916825502 38570 142 17967822630220654336 4015057 19 16702305671604861835 4058900 60 18268996389183960521 4144715 1 18267308822880724512 4408954 87 7997673269834564184 59682541 52 16415473822735748261 6009941 240 18272094907350636334 6058803 2 17972007452970254674 6086070 43 15913321437918278652 6523845 18 18200610141865126947 6697151 62 16056881338689832722 6698420 124 18059590061735901425 9849439 229 18338509756375507565 > 704.89 19.44 4.67 2.63 2.79 4.13 1.49 -17.17 -9.13 8.57 -0.73 -5.37 0.25 1.45 > 1540.658 > 387.1 > 2 5 10 $$$$