60192345 -OEChem-05072412383D 59 63 0 1 0 0 0 0 0999 V2000 -5.2542 2.1399 0.0140 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -1.8478 2.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 3.0926 -1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -4.9717 -0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 2.1730 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.1490 0.7612 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9110 -2.3246 0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 0.4630 -1.8301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 1.1706 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.8564 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.6939 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 1.7702 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -0.3808 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 -0.3120 1.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0743 -0.9812 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -1.3718 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -2.5914 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 2.7389 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 1.4762 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -0.5639 2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -1.3853 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 2.8988 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -3.8156 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 1.2725 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -2.6031 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -3.7990 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 3.5334 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 3.7759 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 1.3805 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 0.5260 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -6.1626 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 1.2090 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 2.7539 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 2.5097 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 0.9442 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 1.6497 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 2.8559 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.7695 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -3.0212 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 0.8945 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 2.5332 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 0.1555 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -0.5097 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -0.4676 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 1.9137 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 3.5263 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -4.7108 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -2.6066 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 2.8930 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 4.4930 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -1.9911 3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 2.8356 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 4.2308 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 4.4496 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 1.5872 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 -0.0794 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -6.9972 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -6.1578 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -6.3473 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 51 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 24 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60192345 > 1 > 1 41 19 39 42 37 29 6 9 24 25 18 44 14 7 30 27 3 21 38 8 22 16 4 34 33 35 13 31 5 11 26 43 28 20 10 36 17 2 23 40 12 15 32 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 -0.15 18 0.57 19 0.45 2 -0.68 20 0.28 21 -0.15 22 0.06 23 -0.15 24 0.2 25 -0.15 26 0.08 29 -0.11 3 -0.57 30 0.08 31 0.28 39 0.27 4 -0.36 44 0.15 47 0.15 48 0.15 5 -0.51 51 0.4 55 0.15 56 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 24 29 30 rings 5 7 13 15 16 17 rings 6 16 17 21 23 25 26 rings 6 6 9 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396765900000001 > 71.0276 > 71.225 > 10258939 38 17751653284371111707 10305334 12 17386552678640481200 10930396 42 17901354872480581946 11045515 52 17760929537208697037 11477941 20 17550102559798681918 11578080 2 17677635140651571319 11763715 3 16987716788263062627 12293681 160 17916866944737028825 12597179 24 18187925118558518689 13149001 5 17969799479529832219 13540713 4 18114760273704470387 13911987 19 18267870664606697409 14508225 48 17834677097724760078 14866123 147 17478909624186786986 15219462 58 18193866802254745189 15324884 4 17822875099506231339 15439362 3 18338230466946963101 15775530 1 18114763589208174195 167882 2 18410853235419693408 18915476 22 18410019844629628401 20554085 129 18058430149672533120 20775438 99 18265873866414120151 21344244 246 18411975841055121286 22182313 1 18114479923856236073 23559900 14 18336831874954791874 3103668 31 17689990563161604839 4015057 19 18119540838229140411 4017518 198 18340487868172819668 4409770 3 17905602559963598894 4516262 110 18411410714461421829 45266715 3 18271813436684938524 46194498 28 18190163621633458605 5080951 261 17414153830701262132 5085150 59 18267289019145186600 5171179 24 18048591517331070532 6669772 16 18412262860813252391 6691757 9 18128254700498823264 6898599 12 17831300876090998836 70251023 43 18196648502443187593 9981440 41 18337389469010025209 > 604.28 11.64 6.95 1.63 8.11 9.33 0.6 -13.32 -3.75 -14.37 -1.74 1.94 0 2.05 > 1297.684 > 339.9 > 2 5 10 $$$$