@MOLECULE 117587663 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.5356 1.6641 -0.1098 Cl 1 noname -0.0819 2 O1 4.6518 11.8161 -0.0370 O.3 1 noname -0.3707 3 O2 2.3242 -0.4640 0.4587 O.3 1 noname -0.3824 4 O3 2.9027 8.9006 0.9297 O.2 1 noname -0.2649 5 O4 1.5495 3.6411 -2.6698 O.2 1 noname -0.2957 6 N1 4.2340 9.1971 -1.0419 N.3 1 noname -0.1235 7 N2 2.5602 3.0637 -0.5645 N.3 1 noname -0.0692 8 N3 -0.4371 1.4195 -0.9630 N.3 1 noname -0.0305 9 N4 0.1283 2.2942 1.0192 N.2 1 noname -0.2222 10 C1 1.9938 1.7031 -0.5600 C.3 1 noname 0.0937 11 C2 4.0779 7.8690 -1.4187 C.2 1 noname -0.0118 12 C3 5.2156 10.0191 -1.7423 C.3 1 noname 0.0345 13 C4 0.5783 1.7855 -0.1536 C.2 1 noname -0.0287 14 C5 3.4437 7.5092 -2.6669 C.2 1 noname -0.0174 15 C6 2.8324 0.8613 0.4186 C.3 1 noname 0.0691 16 C7 5.1771 11.5399 -1.3813 C.3 1 noname 0.0610 17 C8 3.0023 5.2803 -1.6872 C.2 1 noname -0.0132 18 C9 3.4457 9.6738 0.1112 C.2 1 noname 0.1472 19 C10 2.8869 6.1969 -2.7905 C.2 1 noname -0.0162 20 C11 4.3719 6.8741 -0.4203 C.2 1 noname -0.0217 21 C12 -1.5604 1.6988 -0.2955 C.2 1 noname -0.0465 22 C13 2.3026 3.9668 -1.7268 C.2 1 noname 0.0131 23 C14 3.3501 11.2171 0.2186 C.3 1 noname 0.1208 24 C15 -1.2076 2.2464 0.9570 C.2 1 noname 0.0135 25 C16 3.7973 5.5933 -0.5429 C.2 1 noname -0.0196 26 C17 3.3731 8.4601 -3.7726 C.3 1 noname 0.0071 27 C18 -2.9134 1.5009 -0.6863 C.2 1 noname -0.0003 28 C19 -2.1863 2.6332 1.9165 C.2 1 noname -0.0004 29 C20 -3.9056 1.8764 0.2694 C.2 1 noname 0.0014 30 C21 -3.5503 2.4291 1.5427 C.2 1 noname -0.0101 31 C22 3.0978 -1.2405 1.3614 C.3 1 noname 0.0357 32 H1 2.0923 1.2303 -1.5382 H 1 noname 0.0575 33 H2 5.0898 9.8978 -2.8182 H 1 noname 0.0463 34 H3 6.1903 9.5922 -1.5060 H 1 noname 0.0463 35 H4 2.7790 1.3013 1.4144 H 1 noname 0.0587 36 H5 3.8699 0.8426 0.0848 H 1 noname 0.0587 37 H6 4.5809 12.0740 -2.1212 H 1 noname 0.0580 38 H7 6.1750 11.9669 -1.4811 H 1 noname 0.0580 39 H8 -0.3661 1.0321 -1.8495 H 1 noname 0.1540 40 H9 2.4145 5.9148 -3.6494 H 1 noname 0.0634 41 H10 4.9866 7.0931 0.3637 H 1 noname 0.0639 42 H11 2.6300 11.5881 -0.5107 H 1 noname 0.0664 43 H12 2.9613 11.4638 1.2065 H 1 noname 0.0664 44 H13 3.9486 4.8925 0.1827 H 1 noname 0.0631 45 H14 2.3293 8.6489 -4.0234 H 1 noname 0.0280 46 H15 3.8511 9.3947 -3.4792 H 1 noname 0.0280 47 H16 3.8863 8.0465 -4.6408 H 1 noname 0.0280 48 H17 -3.1608 1.1132 -1.5968 H 1 noname 0.0658 49 H18 -1.9284 3.0329 2.8187 H 1 noname 0.0646 50 H19 -4.2891 2.6832 2.1984 H 1 noname 0.0638 51 H20 2.7077 -2.2578 1.3922 H 1 noname 0.0529 52 H21 3.0444 -0.8006 2.3572 H 1 noname 0.0529 53 H22 4.1353 -1.2592 1.0276 H 1 noname 0.0529 54 H23 3.0971 3.3711 0.1826 H 1 noname 0.1322 @BOND 1 1 29 1 2 2 16 1 3 2 23 1 4 3 15 1 5 3 31 1 6 4 18 2 7 5 22 2 8 6 11 1 9 6 12 1 10 6 18 1 11 10 7 1 12 7 22 1 13 7 54 1 14 8 13 1 15 8 21 1 16 8 39 1 17 9 13 2 18 9 24 1 19 10 13 1 20 10 15 1 21 10 32 1 22 11 14 2 23 11 20 1 24 12 16 1 25 12 33 1 26 12 34 1 27 14 19 1 28 14 26 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 17 19 2 34 17 22 1 35 17 25 1 36 18 23 1 37 19 40 1 38 20 25 2 39 20 41 1 40 21 24 2 41 21 27 1 42 23 42 1 43 23 43 1 44 24 28 1 45 25 44 1 46 26 45 1 47 26 46 1 48 26 47 1 49 27 29 2 50 27 48 1 51 28 30 2 52 28 49 1 53 29 30 1 54 30 50 1 55 31 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1