@MOLECULE 50389072 47 51 1 SMALL USER_CHARGES @ATOM 1 F1 3.2132 11.7573 4.5903 F 1 noname -0.1634 2 C1 4.1888 10.8968 4.6083 C.2 1 noname 0.0417 3 C2 4.4303 10.0947 3.4521 C.2 1 noname 0.0437 4 C3 4.9924 10.7783 5.7862 C.2 1 noname 0.0085 5 C4 5.5165 9.1849 3.5420 C.2 1 noname 0.0245 6 C5 6.0797 9.8583 5.8522 C.2 1 noname -0.0149 7 N1 5.9515 8.3282 2.6192 N.2 1 noname -0.2290 8 C6 6.3397 9.0586 4.6870 C.2 1 noname -0.0529 9 C7 7.0055 7.6862 3.1536 C.2 1 noname -0.0312 10 N2 7.2927 8.1391 4.4136 N.3 1 noname -0.0272 11 C8 7.6738 6.6454 2.3697 C.3 1 noname 0.0571 12 C9 8.3442 7.7457 5.3339 C.3 1 noname -0.0428 13 C10 6.7622 5.5445 2.1289 C.2 1 noname -0.0088 14 C11 9.5523 8.6813 5.1478 C.3 1 noname -0.0323 15 C12 9.6847 7.2009 4.8061 C.3 1 noname -0.0323 16 N3 7.0243 4.3912 2.7727 N.2 1 noname -0.2272 17 N4 5.6749 5.5952 1.2894 N.3 1 noname 0.0397 18 C13 6.2399 3.2942 2.5688 C.2 1 noname -0.0240 19 C14 4.8506 4.5374 1.0679 C.2 1 noname 0.0582 20 N5 6.6981 2.1771 3.1431 N.3 1 noname -0.1067 21 C15 5.1087 3.3075 1.7095 C.2 1 noname 0.0684 22 O1 3.8704 4.6534 0.3009 O.2 1 noname -0.2904 23 C16 6.2190 1.7804 4.4445 C.3 1 noname 0.0281 24 C17 7.8515 1.6036 2.5265 C.3 1 noname 0.0281 25 C18 7.3557 1.1124 5.3328 C.3 1 noname 0.0599 26 C19 9.0541 1.7267 3.5270 C.3 1 noname 0.0599 27 O2 8.7220 1.4647 4.9331 O.3 1 noname -0.3786 28 H1 3.8203 10.1725 2.5522 H 1 noname 0.0676 29 H2 4.7715 11.4024 6.6521 H 1 noname 0.0653 30 H3 6.6857 9.7702 6.7539 H 1 noname 0.0644 31 H4 7.8991 7.0793 1.3955 H 1 noname 0.0423 32 H5 8.4786 6.2506 2.9898 H 1 noname 0.0423 33 H6 7.6501 7.3821 6.0916 H 1 noname 0.0509 34 H7 9.4983 9.3579 4.2950 H 1 noname 0.0286 35 H8 10.0491 8.9987 6.0647 H 1 noname 0.0286 36 H9 10.2629 6.6049 5.5121 H 1 noname 0.0286 37 H10 9.7121 6.9642 3.7424 H 1 noname 0.0286 38 H11 5.4700 6.4590 0.8078 H 1 noname 0.1386 39 H12 4.4798 2.4312 1.5526 H 1 noname 0.0708 40 H13 5.9282 2.7165 4.9212 H 1 noname 0.0459 41 H14 5.4675 1.0194 4.2343 H 1 noname 0.0459 42 H15 7.6154 0.5476 2.3950 H 1 noname 0.0459 43 H16 8.0570 2.2284 1.6574 H 1 noname 0.0459 44 H17 7.2598 1.5187 6.3396 H 1 noname 0.0580 45 H18 7.3007 0.0357 5.1720 H 1 noname 0.0580 46 H19 9.7630 0.9404 3.2677 H 1 noname 0.0580 47 H20 9.3693 2.7701 3.5157 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 10 1 13 10 12 1 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 15 1 20 16 18 1 21 17 19 1 22 18 20 1 23 18 21 2 24 19 22 2 25 19 21 1 26 20 23 1 27 20 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 3 28 1 33 4 29 1 34 6 30 1 35 11 31 1 36 11 32 1 37 12 33 1 38 14 34 1 39 14 35 1 40 15 36 1 41 15 37 1 42 17 38 1 43 21 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 @SUBSTRUCTURE 1 noname 1