25070137 -OEChem-04242421083D 50 52 0 0 0 0 0 0 0999 V2000 -2.7421 -1.0782 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -1.5771 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -0.8477 0.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -0.4196 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.2079 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.2657 -0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 -0.0334 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -1.7384 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -0.2940 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 1.4304 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 0.6852 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 2.4068 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 2.1348 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -2.6663 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -0.6083 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -1.8982 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 0.1137 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -0.9169 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -0.7976 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 0.2634 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 1.1814 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 2.1652 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 1.2367 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 2.2003 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 -0.6606 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -2.3323 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -1.3203 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9803 -0.2024 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 1.6242 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 1.6252 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 0.5033 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7315 0.5112 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 3.4337 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 2.3325 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -3.2343 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -3.3948 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.1155 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -1.0386 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9069 2.3593 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 2.8061 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.4176 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -2.5941 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 0.8976 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 0.6202 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 -0.2582 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -0.9735 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 1.1462 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 2.9035 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 1.2205 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 2.9583 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 10 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 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 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 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 25070137 > 1 > 1 37 42 101 61 56 19 90 36 67 66 27 63 53 24 86 3 43 55 88 65 57 83 93 82 97 22 35 68 40 71 62 21 74 106 78 107 54 18 70 108 46 87 75 79 38 28 15 31 26 48 29 11 16 99 39 5 47 103 64 92 4 33 100 14 73 12 51 76 95 44 104 81 60 72 52 20 89 30 91 77 96 41 32 17 85 84 50 45 98 69 23 13 105 10 9 34 49 59 94 102 80 58 25 8 2 6 7 > 23 1 -0.57 16 0.3 17 0.3 18 0.69 19 0.54 2 -0.57 20 0.4 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.66 4 -0.73 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.62 7 0.3 8 0.3 > 8.4 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 3 8 14 15 16 17 rings 6 6 20 21 22 23 24 rings 6 7 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017E8A3900000001 > 39.9425 > 40.648 > 10 15 16805321127903158325 10378564 45 15554452868626031442 10554248 39 18057309614115903111 10670039 82 17632306631193176480 10721379 63 17987531316610503606 11135609 201 18336543927388240216 11475781 23 15913321377947037882 12390115 104 18339084890355173215 12422481 6 17531523174845553509 12596602 18 17822010887508948465 12616971 3 18337376167823558034 12633257 1 16226053326777607059 12892183 10 17095796621142308623 13761468 95 12678087544358979459 13782708 43 14129327460885399144 13785724 45 17906446624560642362 13885169 86 18188498006940071932 14211702 104 11458415813061379297 14251751 18 11314314957755080733 14341114 328 18408040702335805075 14347329 18 17489590030650266905 14790565 3 18410291419406489428 14840074 17 18342184349568203697 14848178 5 7925911478371568289 15163728 17 18131072623344441135 15183329 4 13110968613065111461 15188451 53 10953727937413691692 15238133 3 18201145634018486034 15575132 122 18272374140165001361 17349148 13 8790607056328393908 17857418 61 8862943879059377205 18222031 100 10447937182889773206 18785283 64 15792309218256280902 19377110 9 18041006163363656887 21302155 148 18411983516615723389 21315763 87 14056721257326159753 21424621 283 18342177808232187288 21623969 137 16443062811544288060 21637258 2 8430322311580117498 21756936 100 18340766056371115302 22061861 79 13542465371216499201 22393880 68 14476950195220743031 249057 25 18198316555518436223 25122255 55 10665219328706327833 2838139 119 18060411413268392280 29717793 49 10807939266591092522 3004659 81 10952051165054205048 312425 54 13984927490486838469 314194 84 9222942716276942007 38570 142 18339374006257700886 4340502 62 16588021329549685922 5104073 3 16805871893134782309 531348 171 10879724165419972803 5718773 13 11891632264504321033 59682541 52 14476968839299643837 633830 44 18411130325525465358 636775 72 18055343906786405912 6443934 186 14852183869921793174 7808743 9 18201433692826840831 7970288 3 7997963566494051345 960060 61 13686298015243145898 > 462.25 17.46 2.62 1.62 7.32 0.3 0.07 14.11 -2.99 -0.53 -0.3 -0.06 -0.08 -1.93 > 960.398 > 258.2 > 2 5 10 $$$$