@MOLECULE 76964095 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.2876 2.2211 2.7980 Cl 1 noname -0.0813 2 N1 1.4196 4.2688 0.7865 N.3 1 noname -0.0392 3 N2 1.5970 6.4503 1.1275 N.2 1 noname -0.2415 4 C1 1.3977 2.9691 0.0999 C.3 1 noname 0.0124 5 C2 2.1099 3.1383 -1.2209 C.2 1 noname -0.0426 6 C3 0.0494 2.2012 0.1398 C.2 1 noname -0.0113 7 C4 1.3649 3.4566 -2.4092 C.2 1 noname -0.0486 8 C5 3.5500 3.2219 -1.1965 C.2 1 noname -0.0486 9 C6 3.5044 3.9174 -3.6062 C.2 1 noname -0.0431 10 C7 -0.5050 1.8332 1.3602 C.2 1 noname -0.0076 11 C8 -0.6036 1.8815 -1.0449 C.2 1 noname -0.0454 12 C9 2.0584 3.8385 -3.5821 C.2 1 noname -0.0444 13 C10 4.2341 3.6072 -2.3819 C.2 1 noname -0.0444 14 C11 1.9033 4.4745 2.0231 C.2 1 noname -0.0685 15 C12 1.2317 5.5027 0.2547 C.2 1 noname -0.0460 16 C13 4.2028 4.2465 -4.8733 C.2 1 noname -0.0409 17 C14 -1.7125 1.1455 1.3959 C.2 1 noname -0.0256 18 C15 -1.8111 1.1939 -1.0092 C.2 1 noname -0.0561 19 C16 2.0026 5.8426 2.2426 C.2 1 noname 0.0088 20 C17 -2.3655 0.8259 0.2112 C.2 1 noname -0.0565 21 C18 5.6583 4.2945 -4.9554 C.2 1 noname -0.0478 22 C19 3.4624 4.4896 -6.1070 C.2 1 noname -0.0478 23 C20 6.3315 4.5860 -6.1799 C.2 1 noname -0.0576 24 C21 4.1259 4.7812 -7.3341 C.2 1 noname -0.0576 25 C22 5.5505 4.8316 -7.3500 C.2 1 noname -0.0607 26 H1 1.9847 2.2243 0.6516 H 1 noname 0.0612 27 H2 0.3461 3.4075 -2.4066 H 1 noname 0.0626 28 H3 4.0680 3.0085 -0.3442 H 1 noname 0.0626 29 H4 -0.1968 2.1516 -1.9404 H 1 noname 0.0626 30 H5 1.5304 4.0622 -4.4257 H 1 noname 0.0629 31 H6 5.2523 3.6677 -2.3760 H 1 noname 0.0629 32 H7 2.1561 3.7460 2.6908 H 1 noname 0.0808 33 H8 0.8638 5.6833 -0.6793 H 1 noname 0.1015 34 H9 -2.1193 0.8755 2.2914 H 1 noname 0.0638 35 H10 -2.2903 0.9593 -1.8785 H 1 noname 0.0622 36 H11 2.3253 6.2971 3.0968 H 1 noname 0.0853 37 H12 -3.2516 0.3213 0.2374 H 1 noname 0.0623 38 H13 6.2094 4.1151 -4.1161 H 1 noname 0.0629 39 H14 2.4433 4.4498 -6.0907 H 1 noname 0.0629 40 H15 7.3502 4.6182 -6.2183 H 1 noname 0.0622 41 H16 3.5910 4.9508 -8.1859 H 1 noname 0.0622 42 H17 6.0271 5.0501 -8.2250 H 1 noname 0.0622 @BOND 1 1 10 1 2 4 2 1 3 2 14 1 4 2 15 1 5 3 15 2 6 3 19 1 7 4 5 1 8 4 6 1 9 4 26 1 10 5 7 2 11 5 8 1 12 6 10 1 13 6 11 2 14 7 12 1 15 7 27 1 16 8 13 2 17 8 28 1 18 9 12 2 19 9 13 1 20 9 16 1 21 10 17 2 22 11 18 1 23 11 29 1 24 12 30 1 25 13 31 1 26 14 19 2 27 14 32 1 28 15 33 1 29 16 21 2 30 16 22 1 31 17 20 1 32 17 34 1 33 18 20 2 34 18 35 1 35 19 36 1 36 20 37 1 37 21 23 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 25 2 42 23 40 1 43 24 25 1 44 24 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1