1232910 -OEChem-04162415403D 47 50 0 0 0 0 0 0 0999 V2000 4.1159 1.1727 -0.2898 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -1.2907 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -1.9459 -0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -1.2124 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 0.9614 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 3.1035 -0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -0.0779 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 1.5977 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 3.0453 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 1.8867 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -0.3358 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -0.3903 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -1.5066 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -1.6230 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -1.4548 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -1.8970 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -1.8398 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -1.5641 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -2.0061 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7356 0.4218 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -1.1724 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2585 1.4000 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 1.1569 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 0.1651 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -0.8289 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6891 1.6494 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5576 0.6579 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6169 1.9271 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 1.1347 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3675 1.4898 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 3.7241 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0401 3.3707 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -2.4419 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.2457 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.0293 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -1.4542 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.2207 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -0.2206 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 -1.7585 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 0.1478 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 1.3567 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 -0.3995 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2261 2.2247 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 0.4561 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3796 1.1943 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8139 2.8620 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7157 2.1438 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 25 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 1232910 > 0.8 > 1 89 34 109 5 110 63 43 100 107 14 26 71 78 38 61 32 85 91 77 72 10 90 15 115 57 74 111 35 62 73 44 116 114 24 52 105 112 59 37 113 92 76 28 25 64 31 12 93 42 81 7 103 68 45 97 4 67 82 11 29 8 106 9 18 53 87 86 13 104 48 3 98 47 2 94 20 102 39 36 21 96 30 56 95 99 17 83 6 22 60 19 54 84 65 46 16 70 50 69 66 23 51 80 108 101 58 88 75 33 55 49 40 79 27 41 > 38 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.34 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.14 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.7 7 -0.55 8 0.3 9 0.25 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 5 5 6 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 22 23 24 26 27 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0012D00E00000001 > 86.0188 > 40.838 > 10 15 17603304839031055491 10280341 67 18200301234505522632 10533779 47 16515953784753100192 10554248 39 17774448183017787558 10816530 90 18343292695964690344 11421887 21 18201166485721763216 11607047 74 11670621617483994043 11973863 73 8214148486828251591 125118 31 18410012148027173784 12522641 24 17822284627387164290 12539765 74 18413394228488698462 13248334 5 18125162636619064399 13668630 136 12607394491331502655 13673619 4 9511462212584931355 13944108 23 18263650718691334860 14117953 113 17988652874605407990 14251757 52 18409166597488497873 14617042 71 18411141308410955489 15183329 4 17489873743004303832 15198563 99 14189302517672879787 15276724 80 18337387137354616181 15475509 35 10953735642996386734 15510800 12 9871475369313274380 1577012 14 18411696621352998126 15840311 113 18335141977475695310 16087824 20 18408324402686441028 16989713 51 17058920247473832279 16994733 274 18410570725282011970 17134984 74 12463575058824784348 1768 4 18411145740816653377 17686467 74 17967817163887776929 1818759 1 10159693616951569621 18335252 114 18202284693541553684 19301679 30 12396843477336156178 19841028 212 9943811075531804020 20691028 202 18339640156717376144 20721686 124 18271527494695288094 20812841 46 17822570512904539914 21033648 29 17313108592108357786 21298829 104 18411420643544244220 21344244 181 11600001055083306300 21521239 73 12175626174718720030 21585482 111 18263367053012329604 23522609 53 17201940145699982435 23524908 199 17917721167700164974 23576562 1 16916209122064638585 24771293 8 18113899398653936471 2838139 119 18408598167468147150 306946 40 17168132414114986877 312425 54 16950563320178151986 33532 11 9223227447187022309 3383291 50 8935001460313403389 3633792 109 18131641080506290558 3711267 37 18342466898613922505 397638 26 16732706056037715801 397830 11 17968671513390637027 4073 2 18341614798704053671 4169191 19 18413109446877162569 4258327 124 18202003244556459287 4403749 210 18186524328651569795 45377200 153 12678593401380531437 465052 167 10953455237382571834 5047190 47 18059287781263493305 5104073 3 14780132881617620515 5470011 282 11815890167476221226 5718773 13 9223235139088282179 5911458 16 18272091595498574385 59682541 35 17675930893913760761 6328613 192 18413671322650507441 9953998 17 16950004734291044875 > 547.53 30.54 2.97 1.12 30.18 1.27 -0.03 29.33 0.74 -4.52 0.35 1.26 -0.22 -1.15 > 1181.963 > 302.7 > 2 5 10 $$$$