@MOLECULE 27787 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.3818 2.0947 3.3860 Cl 1 noname -0.0737 2 C1 -2.7814 0.9173 2.3309 C.2 1 noname 0.0029 3 C2 -3.5706 0.3007 1.3139 C.2 1 noname 0.0182 4 C3 -1.4272 0.6026 2.4790 C.2 1 noname 0.0100 5 O1 -4.8786 0.7063 1.1597 O.3 1 noname -0.2685 6 C4 -3.0598 -0.7664 0.5039 C.2 1 noname -0.0058 7 C5 -0.9032 -0.4478 1.6558 C.2 1 noname -0.0006 8 C6 -4.9641 1.8853 0.3380 C.3 1 noname 0.0547 9 C7 -1.7055 -1.1543 0.6902 C.2 1 noname 0.0109 10 O2 0.4194 -0.7000 1.8164 O.3 1 noname -0.2744 11 C8 -6.3947 2.4047 0.2567 C.3 1 noname -0.0162 12 N1 -1.2748 -2.1657 -0.1332 N.3 1 noname 0.0410 13 C9 0.8261 -1.3494 3.0454 C.3 1 noname 0.0424 14 C10 -6.3870 3.5858 -0.7094 C.3 1 noname -0.0002 15 C11 0.0116 -2.6580 -0.1574 C.2 1 noname 0.0797 16 N2 -7.7653 4.0521 -0.8173 N.3 1 noname -0.3092 17 N3 0.9917 -1.9388 -0.7815 N.2 1 noname -0.2667 18 N4 0.3703 -3.6336 0.7223 N.2 1 noname -0.2573 19 C12 -7.8247 5.1893 -1.7342 C.3 1 noname -0.0136 20 C13 -8.6071 2.9708 -1.3268 C.3 1 noname -0.0136 21 C14 2.3220 -2.0601 -0.4792 C.2 1 noname 0.0396 22 C15 1.6784 -3.8249 1.0364 C.2 1 noname 0.0844 23 N5 3.2156 -1.1139 -0.8933 N.3 1 noname 0.0167 24 C16 2.6711 -3.0159 0.4912 C.2 1 noname -0.0557 25 N6 2.2096 -4.6431 1.9627 N.3 1 noname -0.0098 26 C17 3.1391 0.2538 -0.7051 C.2 1 noname 0.0212 27 C18 3.8374 -3.2750 1.1863 C.2 1 noname -0.0345 28 C19 3.5077 -4.2967 2.0792 C.2 1 noname -0.1073 29 C20 4.0740 1.1495 -1.3214 C.2 1 noname 0.0337 30 C21 2.1262 0.8212 0.1264 C.2 1 noname -0.0484 31 C22 3.9313 2.5621 -1.0807 C.2 1 noname 0.0553 32 C23 5.1149 0.6561 -2.1592 C.2 1 noname 0.0253 33 C24 1.9875 2.2030 0.3707 C.2 1 noname -0.0342 34 F1 4.7248 3.4593 -1.5793 F 1 noname -0.1571 35 C25 2.9061 3.0735 -0.2454 C.2 1 noname -0.0192 36 O3 5.5537 1.3328 -3.1118 O.2 1 noname -0.2930 37 N7 5.7064 -0.5394 -1.9995 N.3 1 noname -0.0844 38 H1 -0.8135 1.1464 3.1971 H 1 noname 0.0667 39 H2 -3.6846 -1.2695 -0.2341 H 1 noname 0.0668 40 H3 -4.3726 2.6406 0.8555 H 1 noname 0.0572 41 H4 -4.6784 1.5605 -0.6625 H 1 noname 0.0572 42 H5 -6.9991 1.6188 -0.1964 H 1 noname 0.0303 43 H6 -6.6547 2.7927 1.2416 H 1 noname 0.0303 44 H7 -1.9497 -2.5750 -0.7635 H 1 noname 0.1374 45 H8 0.7834 -2.4309 2.9163 H 1 noname 0.0535 46 H9 1.8454 -1.0530 3.2929 H 1 noname 0.0535 47 H10 0.1556 -1.0530 3.8521 H 1 noname 0.0535 48 H11 -5.8196 4.3949 -0.2495 H 1 noname 0.0431 49 H12 -6.1058 3.2146 -1.6949 H 1 noname 0.0431 50 H13 -7.8731 6.1155 -1.1616 H 1 noname 0.0394 51 H14 -6.9339 5.1965 -2.3623 H 1 noname 0.0394 52 H15 -8.7114 5.1036 -2.3623 H 1 noname 0.0394 53 H16 -9.0363 2.4195 -0.4901 H 1 noname 0.0394 54 H17 -9.4086 3.3901 -1.9350 H 1 noname 0.0394 55 H18 -8.0040 2.2966 -1.9350 H 1 noname 0.0394 56 H19 4.0205 -1.4638 -1.3931 H 1 noname 0.1357 57 H20 1.7294 -5.3726 2.4700 H 1 noname 0.1537 58 H21 4.8018 -2.7834 1.0587 H 1 noname 0.0644 59 H22 4.1873 -4.7705 2.7876 H 1 noname 0.0789 60 H23 1.4103 0.1545 0.6072 H 1 noname 0.0639 61 H24 1.1959 2.5857 1.0149 H 1 noname 0.0624 62 H25 2.8234 4.1470 -0.0752 H 1 noname 0.0653 63 H26 5.1447 -1.3767 -1.9395 H 1 noname 0.1274 64 H27 6.7127 -0.6009 -1.9395 H 1 noname 0.1274 @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 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 18 22 2 23 21 23 1 24 21 24 2 25 22 25 1 26 22 24 1 27 23 26 1 28 24 27 1 29 25 28 1 30 26 29 2 31 26 30 1 32 27 28 2 33 29 31 1 34 29 32 1 35 30 33 2 36 31 34 1 37 31 35 2 38 32 36 2 39 32 37 1 40 33 35 1 41 4 38 1 42 6 39 1 43 8 40 1 44 8 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 20 55 1 59 23 56 1 60 25 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 33 61 1 65 35 62 1 66 37 63 1 67 37 64 1 @SUBSTRUCTURE 1 noname 1