@MOLECULE 172296 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 5.9113 -1.5661 2.2078 F 1 noname -0.1570 2 C1 4.6363 -1.4088 2.4136 C.2 1 noname 0.0637 3 C2 4.1420 -0.7137 3.5641 C.2 1 noname 0.0393 4 C3 3.6654 -1.9194 1.5058 C.2 1 noname 0.0195 5 C4 5.0187 -0.0084 4.5182 C.2 1 noname 0.0311 6 C5 2.7600 -0.5934 3.8816 C.2 1 noname -0.0003 7 C6 2.2299 -1.7513 1.7365 C.2 1 noname -0.0104 8 O1 4.7263 0.0454 5.7324 O.2 1 noname -0.2914 9 N1 6.2377 0.6272 4.0153 N.3 1 noname -0.0634 10 C7 1.8186 -1.1140 2.9573 C.2 1 noname -0.0350 11 C8 1.2074 -2.1812 0.7617 C.2 1 noname -0.0056 12 C9 7.1647 1.0273 5.0846 C.3 1 noname 0.0190 13 C10 6.3177 1.4479 2.7692 C.3 1 noname 0.0190 14 C11 -0.1828 -2.5110 1.0539 C.2 1 noname 0.0128 15 C12 1.6527 -2.2673 -0.5986 C.2 1 noname -0.0214 16 C13 8.4859 0.4406 4.5480 C.3 1 noname 0.0119 17 C14 7.6335 0.9460 2.1066 C.3 1 noname 0.0119 18 C15 -0.8187 -2.4501 2.2115 C.1 1 noname -0.0197 19 C16 -1.0252 -2.9713 0.0140 C.2 1 noname 0.0203 20 C17 0.7767 -2.7238 -1.6106 C.2 1 noname -0.0096 21 N2 8.7718 0.7446 3.0893 N.3 1 noname -0.2977 22 C18 -1.4435 -2.4028 3.2433 C.1 1 noname -0.0299 23 N3 -0.5032 -3.0586 -1.2458 N.2 1 noname -0.2600 24 C19 -2.4121 -3.3422 0.2796 C.3 1 noname 0.0381 25 C20 9.6671 -0.3195 2.5569 C.3 1 noname 0.0098 26 C21 -2.1159 -2.3466 4.3946 C.2 1 noname -0.0346 27 C22 11.0627 -0.4240 3.2209 C.3 1 noname -0.0360 28 C23 10.9125 0.2708 1.8724 C.3 1 noname -0.0360 29 C24 -1.5177 -1.7303 5.5374 C.2 1 noname 0.0150 30 C25 -3.4332 -2.8963 4.5242 C.2 1 noname -0.0275 31 N4 -2.2563 -1.7028 6.7078 N.2 1 noname -0.2728 32 C26 -0.1787 -1.1520 5.4726 C.3 1 noname 0.0442 33 C27 -4.1772 -2.8572 5.7405 C.2 1 noname -0.0435 34 C28 -3.5231 -2.2293 6.8381 C.2 1 noname 0.0144 35 C29 -0.2504 0.3390 5.8085 C.3 1 noname -0.0597 36 N5 -4.1506 -2.1488 8.0193 N.3 1 noname -0.1209 37 H1 4.0259 -2.4462 0.6223 H 1 noname 0.0660 38 H2 2.4323 -0.1168 4.8055 H 1 noname 0.0631 39 H3 0.7576 -1.0223 3.1898 H 1 noname 0.0629 40 H4 7.2278 2.1155 5.0850 H 1 noname 0.0449 41 H5 6.8783 0.4977 5.9933 H 1 noname 0.0449 42 H6 5.4766 1.1663 2.1356 H 1 noname 0.0449 43 H7 6.4504 2.4876 3.0683 H 1 noname 0.0449 44 H8 2.6700 -1.9822 -0.8668 H 1 noname 0.0645 45 H9 9.2813 0.9346 5.1061 H 1 noname 0.0444 46 H10 8.3754 -0.6426 4.5999 H 1 noname 0.0444 47 H11 7.4175 -0.0450 1.7072 H 1 noname 0.0444 48 H12 7.9645 1.7421 1.4397 H 1 noname 0.0444 49 H13 1.0825 -2.8160 -2.6528 H 1 noname 0.0839 50 H14 -2.5766 -3.3862 1.3562 H 1 noname 0.0296 51 H15 -3.0774 -2.5989 -0.1596 H 1 noname 0.0296 52 H16 -2.6176 -4.3184 -0.1596 H 1 noname 0.0296 53 H17 8.8709 -1.0263 2.3234 H 1 noname 0.0467 54 H18 11.2316 0.2342 4.0731 H 1 noname 0.0283 55 H19 11.5271 -1.4098 3.1932 H 1 noname 0.0283 56 H20 11.2861 -0.2862 1.0132 H 1 noname 0.0283 57 H21 10.9906 1.3578 1.8931 H 1 noname 0.0283 58 H22 -3.8919 -3.3673 3.6548 H 1 noname 0.0637 59 H23 0.3967 -1.6394 6.2596 H 1 noname 0.0329 60 H24 0.1360 -1.2405 4.4328 H 1 noname 0.0329 61 H25 -5.1787 -3.2789 5.8256 H 1 noname 0.0656 62 H26 -0.2566 0.4677 6.8908 H 1 noname 0.0234 63 H27 0.6161 0.8484 5.3869 H 1 noname 0.0234 64 H28 -1.1618 0.7630 5.3869 H 1 noname 0.0234 65 H29 -3.6147 -2.1185 8.8748 H 1 noname 0.1257 66 H30 -5.1596 -2.1185 8.0541 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 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 25 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 28 1 34 29 31 1 35 29 32 1 36 30 33 2 37 31 34 2 38 32 35 1 39 33 34 1 40 34 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 20 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1