70674697 -OEChem-04202400333D 67 71 0 1 0 0 0 0 0999 V2000 6.8560 1.3644 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -1.7030 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 3.0532 -1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6491 -0.2246 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -2.8934 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 2.6905 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -2.1732 1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 1.1307 -0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -1.8831 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 1.9637 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -0.8260 0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4771 -0.1086 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -0.1874 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 1.5983 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 1.1674 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 0.3876 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.6596 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -0.8246 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 1.8880 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -1.6433 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 1.9004 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 0.1229 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 0.1800 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -1.0840 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -2.0927 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 -2.6899 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -1.3577 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -3.3360 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -2.6133 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -0.3175 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -3.6018 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 0.7141 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 4.0620 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 4.2202 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 4.5135 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 4.8414 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 -2.6192 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3196 -2.9596 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 1.8942 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 2.4437 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.8517 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -0.9974 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 -2.1594 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 1.9047 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 2.9413 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 0.9962 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -3.3076 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 -3.3695 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -2.2559 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 -2.2478 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -4.1293 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 0.1585 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -0.7456 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -4.5866 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 0.3632 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 5.2775 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 3.7372 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 3.7655 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 5.5955 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 4.2680 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 4.0317 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 5.9149 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 4.6921 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 4.4873 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4172 -4.0260 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8931 -2.7316 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7137 -2.3602 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 37 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 41 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 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 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 70674697 > 1 > 2 8 14 7 11 20 6 5 13 15 16 17 4 23 18 12 3 9 22 21 19 1 10 > 38 1 -0.43 10 -0.51 11 0.48 12 -0.14 13 0.08 14 0.44 15 -0.12 16 -0.14 17 0.34 18 -0.15 19 0.62 2 -0.68 21 0.42 22 0.66 23 -0.15 25 0.31 27 -0.14 28 -0.15 29 0.08 3 -0.57 30 0.2 31 -0.15 32 0.33 33 0.28 37 0.66 38 0.06 4 -0.57 41 0.15 46 0.15 5 -0.23 50 0.4 51 0.15 54 0.15 55 0.06 6 -0.22 7 -0.57 8 -0.47 9 -0.62 > 7.8 > 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 9 acceptor 4 33 34 35 36 hydrophobe 5 8 13 14 16 17 rings 6 1 11 12 15 21 22 rings 6 24 25 27 28 29 31 rings 6 8 12 13 15 18 19 rings 6 9 16 17 23 24 25 rings > 38 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 0436690900000002 > 116.3175 > 71.299 > 10050765 1 18411422800387628892 100830 39 18411135822961959641 12107183 9 18263356993659975226 12128747 34 18343581854484418062 12133447 93 18341058437545832758 12788726 201 18193013706064685117 13073987 5 18409164437484042038 13383665 225 18261690237897810396 14118638 360 18261957448496384892 14395042 24 18335993030426984537 14415360 78 17829039915327563501 14790565 3 18050285864822637597 15021287 119 17095244696375458388 15183329 4 18409166645113394542 15419008 42 17915746375137360302 15439362 3 17906732502083747573 15776043 110 18113901507272142104 17844677 252 18408609192470075182 19301679 30 18339089280033432439 21033648 29 17702642429414983258 21130935 74 18336819824189364394 21267235 1 18187081810267461006 21814621 53 17988638550462428754 23559900 14 18045770441161026174 23569943 247 16734645526077952714 3383291 50 18187362194228092219 3418910 222 18189345734800385460 3504750 166 18412537721577802455 392239 28 18338531823944075737 4073 2 18412261701815770702 4144715 1 18411427197891002718 4197921 191 18187932849320193292 5028188 123 18410302403009152020 5104073 3 18335692863161309824 6700243 42 17554925360809065277 9896288 288 18411423869861021659 > 725.99 19.69 5.89 1.22 16.17 5.25 0.35 -1.03 5.92 -13.47 1.09 0.29 0.28 -0.71 > 1598.855 > 389.9 > 2 5 10 $$$$