@MOLECULE 172298 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 5.9041 8.1160 0.9460 F 1 noname -0.1570 2 C1 5.4271 8.8867 1.8792 C.2 1 noname 0.0637 3 C2 4.1222 9.4724 1.7743 C.2 1 noname 0.0393 4 C3 6.1751 9.1873 3.0500 C.2 1 noname 0.0195 5 C4 3.1810 9.1460 0.6932 C.2 1 noname 0.0311 6 C5 3.5969 10.3933 2.7268 C.2 1 noname -0.0003 7 C6 5.6545 10.0568 4.0967 C.2 1 noname -0.0104 8 O1 2.3906 10.0088 0.2534 O.2 1 noname -0.2914 9 N1 3.1885 7.7858 0.1406 N.3 1 noname -0.0634 10 C7 4.3719 10.6737 3.8833 C.2 1 noname -0.0350 11 C8 6.3558 10.3059 5.3576 C.2 1 noname -0.0056 12 C9 2.3809 7.6926 -1.0850 C.3 1 noname 0.0190 13 C10 3.2250 6.5490 0.9737 C.3 1 noname 0.0190 14 C11 6.2124 11.4601 6.2288 C.2 1 noname 0.0128 15 C12 7.2825 9.2780 5.7712 C.2 1 noname -0.0214 16 C13 3.2913 6.8545 -2.0053 C.3 1 noname 0.0119 17 C14 4.1850 5.6138 0.1876 C.3 1 noname 0.0119 18 C15 5.3981 12.4779 6.0856 C.1 1 noname -0.0197 19 C16 7.0065 11.5987 7.3993 C.2 1 noname 0.0203 20 C17 8.0474 9.4397 6.9363 C.2 1 noname -0.0096 21 N2 4.0534 5.7129 -1.3269 N.3 1 noname -0.2975 22 C18 4.6684 13.4271 6.0065 C.1 1 noname -0.0302 23 N3 7.8791 10.5774 7.6715 N.2 1 noname -0.2600 24 C19 6.8983 12.7682 8.2666 C.3 1 noname 0.0381 25 C20 5.4014 5.5217 -1.9588 C.3 1 noname 0.0141 26 C21 3.8585 14.4848 5.9019 C.2 1 noname -0.0362 27 C22 5.2983 5.0517 -3.4609 C.3 1 noname -0.0138 28 C23 6.4175 6.7231 -1.7542 C.3 1 noname -0.0138 29 C24 3.4747 14.9780 4.6163 C.2 1 noname 0.0136 30 C25 3.3266 15.1723 7.0507 C.2 1 noname -0.0279 31 C26 6.7026 4.7950 -4.0661 C.3 1 noname 0.0482 32 C27 7.8061 6.3891 -2.3610 C.3 1 noname 0.0482 33 N4 2.6307 16.0662 4.5579 N.2 1 noname -0.2744 34 C28 3.9646 14.3449 3.3953 C.3 1 noname 0.0383 35 C29 2.4523 16.2995 6.9764 C.2 1 noname -0.0443 36 O2 7.7275 5.7897 -3.7034 O.3 1 noname -0.3811 37 C30 2.1226 16.7229 5.6638 C.2 1 noname 0.0140 38 N5 1.3080 17.7731 5.4929 N.3 1 noname -0.1210 39 H1 7.1657 8.7430 3.1470 H 1 noname 0.0660 40 H2 2.6287 10.8703 2.5749 H 1 noname 0.0631 41 H3 3.9758 11.3735 4.6192 H 1 noname 0.0629 42 H4 1.4869 7.1156 -0.8486 H 1 noname 0.0449 43 H5 2.2880 8.6976 -1.4968 H 1 noname 0.0449 44 H6 3.6917 6.8088 1.9238 H 1 noname 0.0449 45 H7 2.2252 6.1151 0.9582 H 1 noname 0.0449 46 H8 7.4070 8.3625 5.1929 H 1 noname 0.0645 47 H9 2.6219 6.3703 -2.7164 H 1 noname 0.0444 48 H10 4.0595 7.5413 -2.3607 H 1 noname 0.0444 49 H11 5.1945 5.9575 0.4130 H 1 noname 0.0444 50 H12 3.8876 4.5953 0.4375 H 1 noname 0.0444 51 H13 8.7651 8.6890 7.2669 H 1 noname 0.0839 52 H14 6.9276 12.4513 9.3091 H 1 noname 0.0296 53 H15 7.7295 13.4451 8.0691 H 1 noname 0.0296 54 H16 5.9571 13.2812 8.0691 H 1 noname 0.0296 55 H17 5.7908 4.6961 -1.3630 H 1 noname 0.0468 56 H18 4.7915 4.0867 -3.4533 H 1 noname 0.0306 57 H19 4.8752 5.8850 -4.0218 H 1 noname 0.0306 58 H20 6.0318 7.5643 -2.3301 H 1 noname 0.0306 59 H21 6.5747 6.8242 -0.6803 H 1 noname 0.0306 60 H22 3.6044 14.8157 8.0425 H 1 noname 0.0637 61 H23 7.0617 3.8610 -3.6339 H 1 noname 0.0566 62 H24 6.5978 4.8906 -5.1468 H 1 noname 0.0566 63 H25 8.3252 7.3364 -2.5063 H 1 noname 0.0566 64 H26 8.2489 5.6156 -1.7335 H 1 noname 0.0566 65 H27 3.9205 13.2613 3.5051 H 1 noname 0.0296 66 H28 3.3434 14.6503 2.5533 H 1 noname 0.0296 67 H29 4.9954 14.6503 3.2160 H 1 noname 0.0296 68 H30 2.0629 16.8025 7.8615 H 1 noname 0.0656 69 H31 1.6922 18.7049 5.4284 H 1 noname 0.1257 70 H32 0.3099 17.6327 5.4284 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 25 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 2 38 31 36 1 39 32 36 1 40 33 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 20 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1