@MOLECULE 86278313 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8086 5.9201 0.1341 Cl 1 noname -0.0690 2 F1 1.6832 2.3545 2.6992 F 1 noname -0.1270 3 O1 0.3577 0.0222 2.7852 O.3 1 noname -0.1565 4 O2 1.9276 3.6877 0.3163 O.3 1 noname -0.1558 5 O3 1.3965 -3.3105 6.4315 O.3 1 noname -0.1948 6 O4 -0.9391 -0.2030 6.1480 O.3 1 noname -0.2080 7 O5 -1.6782 -0.7340 4.1756 O.2 1 noname -0.2436 8 N1 -0.4319 0.3688 0.5913 N.2 1 noname -0.1843 9 N2 0.3659 2.2029 -0.6303 N.2 1 noname -0.1843 10 N3 0.5176 -2.4570 6.0571 N.2 1 noname -0.1638 11 C1 1.1157 -2.0351 3.7500 C.2 1 noname 0.0153 12 C2 1.2127 -1.0606 2.7100 C.2 1 noname 0.0418 13 C3 2.0170 -3.1336 3.6341 C.2 1 noname -0.0096 14 C4 2.2016 -1.1856 1.6850 C.2 1 noname -0.0091 15 C5 3.1339 -3.0999 2.7655 C.2 1 noname -0.0534 16 C6 0.2798 -1.8717 4.9213 C.2 1 noname 0.1191 17 C7 3.2056 -2.1516 1.7357 C.2 1 noname -0.0289 18 C8 0.2190 0.8104 1.6943 C.2 1 noname 0.1362 19 C9 0.9503 2.0042 1.6740 C.2 1 noname 0.1475 20 C10 1.0237 2.6872 0.4524 C.2 1 noname 0.1362 21 C11 3.2171 3.2788 -0.0089 C.2 1 noname 0.0348 22 C12 4.1970 4.2889 -0.1403 C.2 1 noname 0.0240 23 C13 3.6291 1.9354 -0.2469 C.2 1 noname -0.0119 24 C14 5.5164 3.9596 -0.5192 C.2 1 noname -0.0184 25 C15 4.9402 1.6016 -0.6079 C.2 1 noname -0.0487 26 C16 -0.8066 -0.9784 5.0466 C.2 1 noname 0.1360 27 C17 5.8865 2.6227 -0.7537 C.2 1 noname -0.0566 28 C18 -0.3372 1.0458 -0.5772 C.2 1 noname 0.0651 29 C19 2.5731 -2.6868 6.9506 C.3 1 noname 0.0662 30 H1 1.8868 -3.9558 4.2271 H 1 noname 0.0630 31 H2 2.2288 -0.5393 0.9039 H 1 noname 0.0650 32 H3 3.8957 -3.7781 2.8449 H 1 noname 0.0622 33 H4 3.9493 -2.1724 1.0293 H 1 noname 0.0623 34 H5 2.9741 1.1678 -0.1819 H 1 noname 0.0650 35 H6 6.2124 4.6957 -0.6309 H 1 noname 0.0639 36 H7 5.1959 0.6234 -0.7749 H 1 noname 0.0623 37 H8 6.8389 2.3899 -1.0332 H 1 noname 0.0623 38 H9 -0.7451 0.6527 -1.4218 H 1 noname 0.1063 39 H10 -1.6143 0.5103 6.1970 H 1 noname 0.2217 40 H11 3.2867 -3.4528 7.2539 H 1 noname 0.0558 41 H12 2.3094 -2.0741 7.8127 H 1 noname 0.0558 42 H13 3.0205 -2.0577 6.1810 H 1 noname 0.0558 @BOND 1 1 22 1 2 2 19 1 3 3 12 1 4 3 18 1 5 4 20 1 6 4 21 1 7 5 10 1 8 5 29 1 9 6 26 1 10 6 39 1 11 7 26 2 12 8 18 1 13 8 28 2 14 9 20 2 15 9 28 1 16 10 16 2 17 11 12 1 18 11 13 2 19 11 16 1 20 12 14 2 21 13 15 1 22 13 30 1 23 14 17 1 24 14 31 1 25 15 17 2 26 15 32 1 27 16 26 1 28 17 33 1 29 18 19 2 30 19 20 1 31 21 22 1 32 21 23 2 33 22 24 2 34 23 25 1 35 23 34 1 36 24 27 1 37 24 35 1 38 25 27 2 39 25 36 1 40 27 37 1 41 28 38 1 42 29 40 1 43 29 41 1 44 29 42 1 @SUBSTRUCTURE 1 noname 1