54725344 -OEChem-03282414023D 58 62 0 0 0 0 0 0 0999 V2000 -0.4954 -1.0283 1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.7741 1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 1.4035 -2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -0.8985 -2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 0.0513 -1.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -1.8397 -1.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 0.8929 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 0.2270 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.0135 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 2.2264 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -0.6409 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.0307 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.6104 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -0.9468 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -1.2699 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -0.9362 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.8967 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -1.8440 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 3.0284 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 2.6528 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 4.2566 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.2467 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -0.9111 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 0.4306 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -2.7866 -2.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -1.4803 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -2.7256 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 3.8812 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 4.6830 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -2.8195 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -1.7870 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -2.4312 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.6988 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 5.1141 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.1554 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.7062 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 2.0844 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -2.5950 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -0.2063 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 0.8770 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 -0.4534 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 1.1686 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 -3.8091 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -2.5922 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -2.6876 -3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 -1.2194 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -3.4478 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 4.2138 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 5.6368 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -3.5687 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -1.7530 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2957 -2.8730 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -3.3840 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.0469 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 0.2401 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 6.1714 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 5.0272 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 4.8168 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 1 0 0 0 0 2 12 1 0 0 0 0 2 55 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 28 1 0 0 0 0 20 37 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 0 0 0 0 23 31 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 32 1 0 0 0 0 26 46 1 0 0 0 0 27 33 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 54725344 > 0.8 > 3 7 26 22 23 28 19 2 5 17 25 24 27 1 4 6 20 8 21 15 10 12 13 18 9 11 14 16 > 48 1 -0.53 10 -0.14 11 0.05 12 0.05 13 0.62 14 0.62 15 0.03 16 0.03 17 0.12 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.3 25 0.3 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 -0.15 34 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 -0.48 7 0.42 8 -0.12 9 -0.12 > 3 > 9 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 19 20 21 28 29 rings 6 15 17 22 26 30 32 rings 6 16 18 23 27 31 33 rings 6 5 8 11 13 15 17 rings 6 6 9 12 14 16 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03430AE000000003 > 125.1471 > 45.721 > 10074138 170 17907296555063094568 10305334 12 16394615803937384034 11488393 25 18263363762191239480 11578080 2 17458614648975744324 12160290 23 17610648330736848008 12293681 160 17687436015556258749 12293681 4 18266735784080838269 12363563 72 18410299081496302658 12422481 6 17488744462942361649 12788726 201 18265338317902815948 131258 38 17179460840496420459 131258 43 18338532854857592070 13383668 1 17610889472325321443 13540713 4 17896307186358463239 13782708 43 18187653561458367091 140371 6 18195808466389767076 14068700 675 17676765384553505786 14840074 17 17917701444661695116 15361156 5 18057606456569780110 15420108 30 17624423373165863943 15775530 1 18190730015887049805 15927050 60 17402617841177482048 1813 80 18202294584302883035 19304671 126 17686006848857349405 19315092 285 16878483671899578896 19611394 137 18334004022144285986 20600515 1 18188770522530289060 21049683 118 16974471886479955320 21120745 212 18267604420179753556 21304303 282 17470711218132768052 21344244 78 17774734142462016947 21796203 349 18194991692506708994 22182313 1 17678728171748814215 22440779 20 17123158990207272190 22956985 138 18043528537279006178 23419403 2 18042944631800443652 23559900 14 17749667506426259287 24893989 43 14449210625122849600 3298306 158 18048594013092184668 3380486 145 18129359605613265310 3383291 50 17911266085226355156 3418910 222 18335704906967240144 4058900 60 17689743151702348385 44802255 64 12227295429927073539 463206 1 18260271871212570115 58260988 521 17538853885356679808 6004065 56 18270100397331538247 613672 6 18341611469333844007 6371380 46 18115859729867196133 6669772 16 17836943552689968476 6673363 416 18267884826579273396 6679774 75 17756972773720014888 81228 2 18054230925254491437 9658208 31 17407977487304259024 > 666.26 9.69 5.7 2.26 4.34 8.82 0.9 -11.63 -2.47 -4.25 -1.76 0.1 -1.27 2.09 > 1493.351 > 349.9 > 2 5 10 $$$$