@MOLECULE 172246 51 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.0742 3.6693 0.3175 F 1 noname -0.1573 2 C1 1.4866 2.5256 0.1195 C.2 1 noname 0.0627 3 C2 2.3019 1.3800 -0.1403 C.2 1 noname 0.0421 4 C3 0.0662 2.4787 0.1726 C.2 1 noname 0.0096 5 C4 3.6881 1.4729 -0.1829 C.2 1 noname 0.0308 6 C5 1.6287 0.1286 -0.3556 C.2 1 noname 0.0119 7 C6 -0.5488 1.2204 -0.0466 C.2 1 noname -0.0144 8 O1 4.3760 0.4547 -0.4123 O.2 1 noname -0.2916 9 N1 4.2871 2.6540 0.0219 N.3 1 noname -0.0657 10 C7 0.1815 -0.0041 -0.3182 C.2 1 noname -0.0286 11 C8 5.6933 2.7482 -0.0213 C.3 1 noname 0.0290 12 C9 3.5112 3.8025 0.2805 C.3 1 noname -0.0053 13 C10 -0.5344 -1.2920 -0.5387 C.2 1 noname -0.0060 14 C11 6.1399 3.0589 -1.4513 C.3 1 noname 0.0564 15 C12 -1.9909 -1.4602 -0.5067 C.2 1 noname 0.0107 16 C13 0.2387 -2.4898 -0.8070 C.2 1 noname -0.0233 17 O2 7.5561 3.1538 -1.4948 O.3 1 noname -0.3949 18 C14 -2.8490 -0.5091 -0.2818 C.1 1 noname -0.0200 19 C15 -2.6206 -2.7154 -0.7257 C.2 1 noname 0.0199 20 C16 -0.4261 -3.7210 -1.0186 C.2 1 noname -0.0099 21 C17 -3.5127 0.4624 -0.0674 C.1 1 noname -0.0287 22 N2 -1.7967 -3.7779 -0.9698 N.2 1 noname -0.2620 23 C18 -4.0729 -2.8620 -0.6916 C.3 1 noname 0.0381 24 C19 -4.1117 1.5811 0.1643 C.2 1 noname -0.0258 25 C20 -4.5183 2.4125 -0.9136 C.2 1 noname 0.0129 26 C21 -4.4324 1.9674 1.5045 C.2 1 noname -0.0244 27 N3 -5.2692 3.5247 -0.6101 N.2 1 noname -0.2633 28 C22 -5.2113 3.1260 1.7968 C.2 1 noname -0.0315 29 C23 -5.6288 3.8869 0.6750 C.2 1 noname 0.0172 30 N4 -6.3853 4.9767 0.8640 N.3 1 noname -0.1209 31 H1 -0.5270 3.3709 0.3731 H 1 noname 0.0653 32 H2 2.2384 -0.7527 -0.5548 H 1 noname 0.0638 33 H3 -1.6377 1.1932 -0.0042 H 1 noname 0.0630 34 H4 5.9446 3.6031 0.6065 H 1 noname 0.0459 35 H5 6.0572 1.7545 0.2399 H 1 noname 0.0459 36 H6 3.4168 3.9422 1.3574 H 1 noname 0.0399 37 H7 3.9959 4.6748 -0.1579 H 1 noname 0.0399 38 H8 2.5210 3.6784 -0.1579 H 1 noname 0.0399 39 H9 5.8864 2.2036 -2.0776 H 1 noname 0.0577 40 H10 5.7738 4.0522 -1.7111 H 1 noname 0.0577 41 H11 1.3276 -2.4646 -0.8499 H 1 noname 0.0645 42 H12 7.9029 3.1770 -0.6000 H 1 noname 0.2100 43 H13 0.1255 -4.6388 -1.2222 H 1 noname 0.0839 44 H14 -4.4104 -2.8960 0.3443 H 1 noname 0.0296 45 H15 -4.5356 -2.0142 -1.1968 H 1 noname 0.0296 46 H16 -4.3568 -3.7851 -1.1968 H 1 noname 0.0296 47 H17 -4.2597 2.2017 -1.9513 H 1 noname 0.0853 48 H18 -4.0705 1.3575 2.3321 H 1 noname 0.0637 49 H19 -5.4717 3.4125 2.8157 H 1 noname 0.0656 50 H20 -5.9520 5.8862 0.9352 H 1 noname 0.1257 51 H21 -7.3890 4.8885 0.9352 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 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 18 21 3 22 19 22 2 23 19 23 1 24 20 22 1 25 21 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 4 31 1 34 6 32 1 35 7 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 14 39 1 42 14 40 1 43 16 41 1 44 17 42 1 45 20 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 28 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1