11228610 -OEChem-04262415233D 45 47 0 1 0 0 0 0 0999 V2000 0.2545 0.0691 0.0017 P 0 3 0 0 0 0 0 0 0 0 0 0 -1.0913 -1.5773 -3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 1.7620 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -0.3855 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -1.0621 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -0.0676 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -1.0859 -1.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1843 2.7699 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 0.5556 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -1.5864 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 2.1036 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -1.6889 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -1.4399 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 0.7261 -2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 4.1108 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 0.1955 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -2.4825 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 3.4444 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -2.0492 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -2.3361 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 4.4479 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -1.1069 2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -2.8573 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -0.4765 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 0.0173 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -1.9544 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 2.5449 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.5764 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -1.2854 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 1.3409 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.4554 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -1.0540 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 1.4358 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 0.6747 -3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 4.8922 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 0.9284 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -2.8837 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 3.7072 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -3.0655 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -2.6253 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 5.4918 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -1.3880 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -3.5533 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -2.2793 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 0.4559 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 44 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 31 1 0 0 0 0 13 20 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 3 0 0 0 0 25 45 1 0 0 0 0 M CHG 1 1 1 M END > 11228610 > 0.8 > 1 5 7 9 11 4 2 10 8 6 3 > 44 1 0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.2 25 -0.18 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.18 5 -0.14 6 -0.29 7 0.62 8 -0.15 9 -0.15 > 5 > 6 1 2 acceptor 1 2 donor 1 25 hydrophobe 6 3 8 11 15 18 21 rings 6 4 9 12 16 19 22 rings 6 5 10 13 17 20 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00AB55C200000001 > 66.5165 > 30.446 > 11578080 2 17676493855892461909 11582403 64 17125673873667728976 12035759 4 17630881814288814612 12082328 90 17833290627745788998 12160290 23 17617380580784297764 12592029 89 17834085899692032285 12788726 201 17903916652150547666 13009979 54 17417230143892585159 13134695 92 18338529564089709813 133893 2 18200310051539968028 13583140 156 18267039412799184913 14787075 74 17686896116465487509 14817 1 10002442794711525383 14863182 85 16890363065302648667 15219462 58 18047781426980828427 15906896 17 17545602258125068242 17876694 64 17775272855666890977 17980427 23 17772494325401573697 17980427 26 17980224176404792165 1813 80 17985798524253707014 18915476 22 18192703669133566391 20101258 96 18126273161211451394 20600515 1 17688069368581726481 20602899 9 16970803366128513332 21524375 3 17196326300636091769 21756936 100 17047412929669111600 23419403 2 18040992968511843795 23598288 3 17907308650265817766 244849 19 18186795924838677049 25222932 49 17264991953454653819 298252 57 16122511337474198345 3380486 77 17988909068687449943 35225 105 17543071177962876764 394222 165 17841980380552999253 469060 322 17986094245663519918 497634 4 17463440243098270374 5845 1 10512725033282688717 59755656 520 17404031812545519160 81228 2 17904754488827804888 9981440 41 17543875329296384777 > 512.47 5.37 4.7 2.78 0.52 6.32 1.61 -4.4 -1.42 -4.45 -1.67 2.5 -1.52 0.77 > 1087.069 > 282 > 2 5 10 $$$$