457964 -OEChem-04262410583D 58 61 0 1 0 0 0 0 0999 V2000 3.8297 1.7564 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 1.5158 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.9164 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 0.9508 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -0.1320 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8185 0.0321 0.8890 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0252 -1.6371 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6515 -0.5508 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7578 0.1327 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.4734 1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5468 -1.7996 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.7827 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -2.1791 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -0.3509 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2205 -1.9956 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 0.4753 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1933 1.5256 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.6244 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -0.7348 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 0.9245 0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4874 1.9859 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.2100 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -1.5589 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.0005 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -2.2194 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.0539 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -0.4093 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 1.1926 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.6491 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -2.6349 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -2.0368 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 1.8352 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 0.6468 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -3.2450 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.6811 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -2.2932 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -2.7055 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 2.2213 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 1.6916 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -0.2393 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 1.5048 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.8202 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -0.4376 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -0.5180 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.6647 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 2.9066 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 2.2853 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -0.0824 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -1.0884 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -2.4538 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 -1.8093 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -1.3476 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.9805 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -0.0506 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6368 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 1.9870 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 1.0016 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 0.8226 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 55 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 22 1 0 0 0 0 3 57 1 0 0 0 0 4 24 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 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 11 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 457964 > 0.8 > 2 1 > 12 1 -0.68 16 0.28 2 -0.68 20 0.28 22 0.28 24 0.28 3 -0.68 4 -0.68 55 0.4 56 0.4 57 0.4 58 0.4 > 4.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 5 6 7 8 13 15 rings 6 6 8 14 17 20 21 rings 8 5 7 9 10 11 12 16 18 rings > 24 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0006FCEC00000002 > 124.5854 > 55.87 > 10498660 4 18343300357716639225 10646746 165 18272932704676809824 10759866 29 18409450250193456234 10863032 1 18408600353263869155 10948715 1 18410576201576394954 11578080 2 10663248935171489155 11640471 11 18334011739593698766 121448 382 18202284735916740034 12173636 292 18341329998978621725 12236239 1 18260551116883812864 12403259 415 18059859497275806904 12403814 3 17894347779185904309 12553582 1 17988634216555343315 12633257 1 16226047838015345480 12788726 201 17345479180650097233 128620 24 18273216421314991651 12892183 10 14418130690705321569 13224815 77 18412262826617069995 13583140 156 17530961406044716987 14289901 80 16660638557483488315 14787075 74 18043529628164256875 15183329 4 18339655456171476982 15209294 21 14851877028620240951 15788980 27 17275105033128851700 1601671 61 18113899360305295988 16752209 62 17917418809389966179 16945 1 18058995276809901827 17349148 13 18113617897902140344 17492 54 18337660984421631117 18186145 218 17822289033479809499 19862831 5 17561083600813659506 200 152 18131071536886156104 20715895 44 17977656516644840197 21033648 144 17677054663000236932 22393880 68 17917985066584165605 231179 274 17240765077738893636 23379529 103 16269088323806194359 23402539 116 17917991676786753980 23493267 7 18408884048949805171 23557571 272 18343028825821314319 23559900 14 17775567572523699408 296302 2 17313105254501738170 4325135 7 18041007262906667163 4340502 62 17604726448074720369 474 4 17894919524536236288 5104073 3 18408321073010016907 633830 44 17917987291287567008 9981440 41 17183065185905466384 > 470.43 8.84 1.99 1.66 3.63 0.35 0.13 -2.6 2.91 -0.66 -0.02 -0.31 -0.1 -0.44 > 1002.086 > 260.3 > 2 5 10 $$$$