24789707 -OEChem-05042414373D 48 50 0 0 0 0 0 0 0999 V2000 -8.5168 0.7866 -0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -1.1104 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 1.8606 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8738 -1.6877 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 0.1257 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 0.6470 0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -0.0058 0.9363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 0.8045 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 0.7680 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 0.0889 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 2.1992 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 2.1627 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 2.8782 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 0.0060 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 -0.0373 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 -0.3183 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 0.6706 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 0.6564 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 0.5039 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 0.1326 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -1.3206 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 0.0044 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -1.5690 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 -1.1847 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 -1.8748 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 -0.9235 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 -2.4969 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -2.1740 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 0.4080 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -0.9987 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 2.8239 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 2.7279 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -0.8857 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 3.9643 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 1.6154 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 1.4621 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5417 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.8586 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -0.8830 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2139 0.9713 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -1.8503 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8183 -2.8312 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0400 -0.6728 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.4678 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6313 -2.8960 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6941 0.6961 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7748 -0.6681 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4458 0.9341 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 24789707 > 1 > 2 54 62 56 21 93 102 90 113 100 49 33 119 65 34 86 73 81 37 43 99 114 68 75 101 83 110 84 80 48 105 5 60 123 85 45 63 67 31 91 18 96 22 64 24 74 30 117 106 70 12 78 122 53 120 4 79 87 10 116 46 39 42 11 44 29 89 94 69 25 27 124 3 20 118 97 71 23 103 92 13 55 111 58 36 26 6 50 107 76 59 104 109 57 112 7 115 38 9 66 72 16 61 19 52 82 121 14 41 28 98 1 35 32 108 88 95 77 40 51 8 47 15 17 > 44 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 16 0.09 17 0.54 18 -0.15 19 -0.05 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.41 7 -0.52 8 0.12 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 15 18 20 21 24 25 rings 6 16 22 23 26 27 28 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 12 > 017A42CB00000002 > 94.3328 > 52.275 > 10 15 10879993549209222181 10029044 110 14274034272707318606 10066227 49 18412547587196756830 106641 1 13398625057105937560 10666366 153 18260827085849652220 11181472 205 14273724110599467172 11386260 185 17313390075469561236 11408170 108 17274831195269171582 11638347 137 14764353709175512708 11719270 70 18344148102619710606 12082328 90 18413107239100487725 12539765 74 11458430120478111992 12592606 108 18410295800663073298 12841400 136 18413390956045092785 13885169 127 18335702719821408689 14202775 3 18335989774631342859 14216079 64 18412263909692574890 14251764 18 17632864118411887914 14400156 413 18268986647877652824 14428016 248 13118003275532743871 14675019 173 17894351106963230772 14919807 6 17749662992299554589 15152005 77 17916306027237042902 15183329 4 18040996237388378721 15198563 99 17168144477903064460 15392192 104 15410895176639215972 15461852 350 14129347325478505763 15510794 2 18334857242265372354 15690457 1 17775281651781122646 15849732 13 18413108372628501396 16120349 18 18059850702006074800 1754908 1 13686299080078810415 1754911 235 11458425747578808010 2026 5 18340771455156023502 21095123 293 13262393337384275959 21267235 1 18411705374881261360 212700 22 18343300340985669718 21792934 111 18341604928837150056 21792961 116 18410286974099345085 22224240 67 11383832658089095212 232437 2 18411421726682896907 23576562 1 15792594008963963719 249057 3 18411136965312386671 28498 318 18407759227195317164 3092352 35 13695870324424700441 3103668 31 17969215655535180468 335352 9 18411421722282194292 3711267 37 11169912745420833911 4625314 4 18113338643307464069 5758199 1 9583517611994518288 59682541 35 11527944569188884621 6081469 158 18333449833270215092 6201320 82 15793115011137565711 6691757 9 15985107448579881831 9663363 56 18335415765125616632 9689198 14 8286198349292303624 9953998 17 11959728274975639085 9962374 69 17704061928210387204 > 558.39 34.83 2.35 1.03 10.54 0.3 0.44 -19.53 7.55 -3.11 -0.01 2.27 -0.11 2.37 > 1204.904 > 303.6 > 2 5 10 $$$$