@MOLECULE 125437 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 -7.6766 -1.7590 5.5406 F 1 noname -0.1465 2 C1 -7.1751 -0.5782 5.3244 C.2 1 noname 0.0783 3 C2 -7.5317 0.5550 6.1111 C.2 1 noname 0.0787 4 C3 -6.2314 -0.3309 4.2838 C.2 1 noname 0.0228 5 O1 -8.4192 0.4073 7.1176 O.3 1 noname -0.2346 6 N1 -6.9903 1.7985 5.8667 N.2 1 noname -0.2146 7 C4 -5.6739 0.9638 4.0388 C.2 1 noname 0.0044 8 C5 -9.7332 0.6262 6.6260 C.3 1 noname 0.0441 9 C6 -6.0844 2.0345 4.8678 C.2 1 noname 0.0025 10 N2 -4.8002 1.0568 3.0142 N.3 1 noname 0.0154 11 C7 -3.9672 1.8603 2.2942 C.2 1 noname 0.0634 12 N3 -3.5370 0.9413 1.3822 N.2 1 noname -0.2453 13 C8 -3.4868 3.2381 2.2585 C.2 1 noname 0.0134 14 C9 -2.6299 1.1995 0.4159 C.2 1 noname 0.0182 15 C10 -3.8692 4.4129 3.0222 C.2 1 noname 0.0827 16 C11 -2.4734 3.4531 1.2774 C.2 1 noname 0.0039 17 C12 -2.0400 2.4796 0.3520 C.2 1 noname -0.0281 18 N4 -3.3430 5.6731 2.7731 N.2 1 noname -0.2172 19 N5 -4.7694 4.3339 4.0415 N.2 1 noname -0.2385 20 C13 -1.0505 2.8668 -0.6948 C.3 1 noname 0.0338 21 C14 -3.6794 6.7682 3.5180 C.2 1 noname 0.0964 22 C15 -5.1342 5.3988 4.8102 C.2 1 noname 0.0686 23 N6 -1.6691 3.4111 -1.9788 N.3 1 noname -0.2919 24 C16 0.1150 1.8182 -0.8301 C.3 1 noname -0.0453 25 N7 -4.5725 6.6096 4.5359 N.2 1 noname -0.2274 26 N8 -3.1448 7.9683 3.2546 N.3 1 noname -0.0771 27 C17 -6.0986 5.2466 5.8957 C.3 1 noname 0.0696 28 C18 -2.8854 4.3117 -1.8677 C.3 1 noname 0.0225 29 C19 -0.6659 3.8298 -3.0025 C.3 1 noname 0.0225 30 C20 -2.9607 5.5602 -2.8323 C.3 1 noname 0.0595 31 C21 -0.4462 5.3756 -3.0592 C.3 1 noname 0.0595 32 O2 -1.6791 6.1391 -3.2057 O.3 1 noname -0.3786 33 H1 -5.9243 -1.1637 3.6512 H 1 noname 0.0672 34 H2 -10.4204 0.7406 7.4643 H 1 noname 0.0535 35 H3 -9.7478 1.5308 6.0181 H 1 noname 0.0535 36 H4 -10.0402 -0.2249 6.0181 H 1 noname 0.0535 37 H5 -5.7009 3.0463 4.7363 H 1 noname 0.0857 38 H6 -4.7471 0.1298 2.6169 H 1 noname 0.1358 39 H7 -2.3829 0.4037 -0.2868 H 1 noname 0.0843 40 H8 -1.9957 4.4318 1.2314 H 1 noname 0.0635 41 H9 -0.5966 3.7812 -0.3128 H 1 noname 0.0515 42 H10 0.4497 1.5170 0.1625 H 1 noname 0.0250 43 H11 -0.2441 0.9440 -1.3733 H 1 noname 0.0250 44 H12 0.9465 2.2672 -1.3733 H 1 noname 0.0250 45 H13 -2.1443 8.0647 3.1553 H 1 noname 0.1273 46 H14 -3.7423 8.7765 3.1553 H 1 noname 0.1273 47 H15 -6.2675 4.1867 6.0858 H 1 noname 0.0312 48 H16 -5.7089 5.7198 6.7970 H 1 noname 0.0312 49 H17 -7.0395 5.7198 5.6148 H 1 noname 0.0312 50 H18 -3.7200 3.6688 -2.1472 H 1 noname 0.0454 51 H19 -2.8251 4.7186 -0.8583 H 1 noname 0.0454 52 H20 0.2755 3.3899 -2.6734 H 1 noname 0.0454 53 H21 -1.0987 3.5381 -3.9594 H 1 noname 0.0454 54 H22 -3.3740 5.2098 -3.7781 H 1 noname 0.0579 55 H23 -3.4579 6.3598 -2.2831 H 1 noname 0.0579 56 H24 -0.0501 5.6799 -2.0903 H 1 noname 0.0579 57 H25 0.1160 5.5874 -3.9687 H 1 noname 0.0579 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 23 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 8 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 14 39 1 43 16 40 1 44 20 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1