@MOLECULE 222629 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 3.3595 1.9248 0.0572 F 1 noname -0.1577 2 C1 2.2917 1.3730 0.5550 C.2 1 noname 0.0570 3 C2 1.9918 1.4873 1.9503 C.2 1 noname 0.0431 4 C3 1.3960 0.6423 -0.2755 C.2 1 noname 0.0358 5 N1 2.8371 2.1703 2.7342 N.3 1 noname -0.1110 6 C4 0.8262 0.9023 2.5442 C.2 1 noname -0.0083 7 C5 0.2218 0.0354 0.2849 C.2 1 noname -0.0047 8 C6 2.9718 1.8367 4.0250 C.2 1 noname 0.1219 9 C7 -0.0599 0.1748 1.7022 C.2 1 noname -0.0177 10 C8 -0.6335 -0.6946 -0.5851 C.2 1 noname 0.0540 11 O1 2.3089 0.8883 4.4978 O.2 1 noname -0.2542 12 N2 3.8171 2.5198 4.8089 N.3 1 noname -0.1232 13 N3 -1.7206 -1.3085 -0.0427 N.2 1 noname -0.2219 14 N4 -0.4886 -0.8395 -1.9457 N.2 1 noname -0.2466 15 C9 3.9517 2.1861 6.0997 C.2 1 noname -0.0057 16 C10 -2.6287 -1.9922 -0.7893 C.2 1 noname 0.0689 17 C11 -1.3431 -1.5351 -2.7605 C.2 1 noname 0.0403 18 C12 4.8286 2.8947 6.9128 C.2 1 noname -0.0199 19 C13 3.2146 1.1315 6.6255 C.2 1 noname -0.0199 20 N5 -3.7172 -2.3870 -0.1040 N.3 1 noname -0.0809 21 C14 -2.4843 -2.1511 -2.2009 C.2 1 noname 0.0407 22 C15 4.9683 2.5486 8.2518 C.2 1 noname -0.0103 23 C16 3.3543 0.7854 7.9644 C.2 1 noname -0.0103 24 C17 -3.8061 -3.7085 0.4833 C.3 1 noname 0.0282 25 C18 -4.6358 -1.3334 0.2599 C.3 1 noname 0.0282 26 O2 -3.3741 -2.8401 -2.9466 O.3 1 noname -0.2605 27 C19 4.2311 1.4940 8.7776 C.2 1 noname -0.0112 28 C20 -4.4550 -3.7146 1.9312 C.3 1 noname 0.0599 29 C21 -4.6260 -1.1568 1.8075 C.3 1 noname 0.0599 30 C22 -4.3889 -1.9595 -3.4062 C.3 1 noname 0.0425 31 C23 4.3708 1.1479 10.1165 C.2 1 noname 0.0067 32 O3 -4.5670 -2.4009 2.5950 O.3 1 noname -0.3786 33 O4 3.7080 0.1995 10.5894 O.2 1 noname -0.2978 34 N6 5.2161 1.8309 10.9004 N.3 1 noname -0.0883 35 H1 1.6092 0.5476 -1.3402 H 1 noname 0.0661 36 H2 3.3727 2.9367 2.3521 H 1 noname 0.1386 37 H3 0.6190 1.0080 3.6091 H 1 noname 0.0640 38 H4 -0.9510 -0.2739 2.1411 H 1 noname 0.0630 39 H5 4.3527 3.2861 4.4268 H 1 noname 0.1385 40 H6 -1.1209 -1.5968 -3.8258 H 1 noname 0.0869 41 H7 5.4066 3.7217 6.5005 H 1 noname 0.0639 42 H8 2.5270 0.5759 5.9878 H 1 noname 0.0639 43 H9 5.6558 3.1042 8.8894 H 1 noname 0.0631 44 H10 2.7763 -0.0416 8.3767 H 1 noname 0.0631 45 H11 -4.4782 -4.2512 -0.1814 H 1 noname 0.0459 46 H12 -2.7681 -4.0252 0.5860 H 1 noname 0.0459 47 H13 -4.2305 -0.4258 -0.1873 H 1 noname 0.0459 48 H14 -5.6222 -1.6922 -0.0340 H 1 noname 0.0459 49 H15 -5.4895 -4.0364 1.8114 H 1 noname 0.0580 50 H16 -3.7804 -4.2772 2.5764 H 1 noname 0.0580 51 H17 -3.6995 -0.6383 2.0542 H 1 noname 0.0580 52 H18 -5.5858 -0.7147 2.0749 H 1 noname 0.0580 53 H19 -4.8998 -1.5163 -2.5515 H 1 noname 0.0535 54 H20 -3.9396 -1.1710 -4.0100 H 1 noname 0.0535 55 H21 -5.1062 -2.5155 -4.0100 H 1 noname 0.0535 56 H22 6.0844 1.4081 11.1959 H 1 noname 0.1274 57 H23 4.9849 2.7687 11.1959 H 1 noname 0.1274 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 32 1 36 31 33 2 37 31 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 9 38 1 42 12 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1