@MOLECULE DB01218 63 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0950 2.5755 -0.0191 Cl 1 noname -0.0775 2 C1 -0.7875 1.7609 -1.4640 C.2 1 noname 0.0112 3 C2 -1.1150 0.4157 -1.5868 C.2 1 noname -0.0046 4 C3 -0.2065 2.4350 -2.5318 C.2 1 noname 0.0100 5 C4 -0.8616 -0.2556 -2.7773 C.2 1 noname -0.0115 6 C5 -1.6960 -0.2584 -0.5190 C.2 1 noname -0.0201 7 C6 0.0470 1.7638 -3.7224 C.2 1 noname 0.0029 8 C7 -1.1891 -1.6008 -2.9000 C.2 1 noname -0.0157 9 C8 -0.2806 0.4185 -3.8451 C.2 1 noname -0.0074 10 C9 -2.0236 -1.6037 -0.6417 C.2 1 noname -0.0213 11 Cl2 0.7521 2.5819 -5.0183 Cl 1 noname -0.0817 12 C10 -1.7701 -2.2749 -1.8322 C.2 1 noname -0.0237 13 C11 -0.9357 -2.2720 -4.0905 C.2 1 noname -0.0083 14 C12 -2.6338 -2.3117 0.4799 C.3 1 noname 0.0809 15 C13 -2.0977 -3.6202 -1.9549 C.2 1 noname -0.0338 16 C14 -1.2632 -3.6173 -4.2133 C.2 1 noname -0.0043 17 O1 -4.0472 -2.2043 0.3948 O.3 1 noname -0.3882 18 C15 -2.2306 -3.7868 0.4320 C.3 1 noname -0.0099 19 C16 -1.8442 -4.2914 -3.1455 C.2 1 noname -0.0215 20 C17 -0.9970 -4.3223 -5.4637 C.3 1 noname 0.4161 21 C18 -2.8701 -4.5288 1.6073 C.3 1 noname 0.0010 22 F1 0.2599 -4.8683 -5.4219 F 1 noname -0.1661 23 F2 -1.0781 -3.4414 -6.5112 F 1 noname -0.1661 24 F3 -1.9229 -5.3193 -5.6323 F 1 noname -0.1661 25 N1 -2.4848 -5.9383 1.5615 N.3 1 noname -0.3031 26 C19 -3.0959 -6.6473 2.6846 C.3 1 noname -0.0018 27 C20 -2.9436 -6.5284 0.3050 C.3 1 noname -0.0018 28 C21 -2.6158 -6.0298 3.9996 C.3 1 noname -0.0407 29 C22 -2.5404 -8.0035 0.2571 C.3 1 noname -0.0407 30 C23 -3.2553 -6.7718 5.1749 C.3 1 noname -0.0549 31 C24 -3.0205 -8.6210 -1.0578 C.3 1 noname -0.0549 32 C25 -2.7751 -6.1542 6.4899 C.3 1 noname -0.0653 33 C26 -2.6173 -10.0962 -1.1057 C.3 1 noname -0.0653 34 H1 0.0504 3.4899 -2.4356 H 1 noname 0.0654 35 H2 -1.8947 0.2679 0.4146 H 1 noname 0.0633 36 H3 -0.0818 -0.1078 -4.7787 H 1 noname 0.0644 37 H4 -0.4801 -1.7435 -4.9279 H 1 noname 0.0635 38 H5 -2.3378 -1.8234 1.4084 H 1 noname 0.0652 39 H6 -2.5533 -4.1487 -1.1176 H 1 noname 0.0629 40 H7 -4.4198 -2.1760 1.2791 H 1 noname 0.2109 41 H8 -2.6657 -4.2026 -0.4768 H 1 noname 0.0309 42 H9 -1.1522 -3.8234 0.5861 H 1 noname 0.0309 43 H10 -2.1011 -5.3463 -3.2417 H 1 noname 0.0629 44 H11 -2.4365 -4.1286 2.5238 H 1 noname 0.0431 45 H12 -3.9500 -4.5078 1.4609 H 1 noname 0.0431 46 H13 -4.1677 -6.4646 2.6076 H 1 noname 0.0430 47 H14 -2.7123 -7.6666 2.6407 H 1 noname 0.0430 48 H15 -4.0324 -6.4859 0.3334 H 1 noname 0.0430 49 H16 -2.3984 -6.0127 -0.4855 H 1 noname 0.0430 50 H17 -1.5427 -6.2115 4.0592 H 1 noname 0.0279 51 H18 -2.9981 -5.0094 4.0261 H 1 noname 0.0279 52 H19 -1.4509 -8.0315 0.2386 H 1 noname 0.0279 53 H20 -3.0849 -8.5047 1.0574 H 1 noname 0.0279 54 H21 -4.3284 -6.5901 5.1153 H 1 noname 0.0264 55 H22 -2.8730 -7.7922 5.1484 H 1 noname 0.0264 56 H23 -4.1100 -8.5931 -1.0392 H 1 noname 0.0264 57 H24 -2.4760 -8.1198 -1.8581 H 1 noname 0.0264 58 H25 -2.5189 -6.9479 7.1917 H 1 noname 0.0230 59 H26 -1.8962 -5.5375 6.3021 H 1 noname 0.0230 60 H27 -3.5682 -5.5375 6.9126 H 1 noname 0.0230 61 H28 -2.5130 -10.4775 -0.0899 H 1 noname 0.0230 62 H29 -3.3843 -10.6656 -1.6307 H 1 noname 0.0230 63 H30 -1.6673 -10.1963 -1.6307 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 9 2 12 8 12 1 13 8 13 1 14 10 14 1 15 10 12 2 16 12 15 1 17 13 16 2 18 14 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 16 19 1 23 18 21 1 24 20 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 33 1 36 4 34 1 37 6 35 1 38 9 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 63 33 61 1 64 33 62 1 65 33 63 1 @SUBSTRUCTURE 1 noname 1