@MOLECULE DB04631 44 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.0249 -3.7977 -2.8184 Cl 1 noname -0.1213 2 C1 0.6069 -4.7815 -1.4144 C.3 1 noname 0.0497 3 C2 -0.8544 -4.6887 -0.9487 C.3 1 noname -0.0259 4 C3 1.5363 -4.4306 -0.2508 C.3 1 noname 0.0390 5 C4 -1.1652 -3.4699 -0.0326 C.3 1 noname -0.0394 6 C5 -1.1644 -5.9766 -0.1617 C.3 1 noname -0.0610 7 Cl2 3.2009 -4.7487 -0.7143 Cl 1 noname -0.1250 8 C6 -1.3139 -2.1017 -0.7591 C.3 1 noname 0.0201 9 C7 -2.2932 -2.0245 -1.8772 C.2 1 noname 0.1485 10 C8 -1.6075 -0.9903 0.2575 C.3 1 noname -0.0552 11 O1 -3.3432 -2.7133 -1.7639 O.2 1 noname -0.2859 12 C9 -2.1285 -1.2376 -3.0640 C.2 1 noname 0.1252 13 C10 -0.8620 -0.8005 -3.5339 C.2 1 noname 0.0863 14 C11 -3.2467 -0.8213 -3.8369 C.2 1 noname 0.0597 15 O2 0.2027 -0.8883 -2.8953 O.2 1 noname -0.2819 16 N1 -0.7375 -0.1679 -4.7191 N.3 1 noname 0.0565 17 O3 -4.5032 -1.0579 -3.4139 O.3 1 noname -0.2686 18 C12 -3.0956 -0.1130 -5.0455 C.2 1 noname 0.0371 19 C13 -1.7975 0.1611 -5.5133 C.2 1 noname -0.0136 20 O4 -4.1938 0.3729 -5.6748 O.3 1 noname -0.2553 21 O5 -1.6220 0.8111 -6.6781 O.3 1 noname -0.2593 22 C14 -4.6912 -0.6021 -6.5795 C.3 1 noname 0.0426 23 C15 -1.4467 -0.1322 -7.7249 C.3 1 noname 0.0436 24 H1 0.6926 -5.8549 -1.5837 H 1 noname 0.0486 25 H2 -1.4632 -4.5714 -1.8452 H 1 noname 0.0315 26 H3 1.4034 -3.3574 -0.1135 H 1 noname 0.0450 27 H4 1.2489 -5.1212 0.5420 H 1 noname 0.0450 28 H5 -2.1434 -3.6756 0.4020 H 1 noname 0.0277 29 H6 -0.2937 -3.3624 0.6131 H 1 noname 0.0277 30 H7 -1.1146 -5.7700 0.9074 H 1 noname 0.0234 31 H8 -2.1642 -6.3272 -0.4179 H 1 noname 0.0234 32 H9 -0.4336 -6.7437 -0.4179 H 1 noname 0.0234 33 H10 -0.3705 -1.9508 -1.2837 H 1 noname 0.0383 34 H11 -1.5032 -1.3854 1.2680 H 1 noname 0.0238 35 H12 -0.9035 -0.1707 0.1133 H 1 noname 0.0238 36 H13 -2.6245 -0.6254 0.1133 H 1 noname 0.0238 37 H14 0.1944 0.0710 -5.0268 H 1 noname 0.1395 38 H15 -4.5223 -1.0615 -2.4541 H 1 noname 0.2183 39 H16 -5.1160 -1.4348 -6.0188 H 1 noname 0.0535 40 H17 -5.4625 -0.1556 -7.2070 H 1 noname 0.0535 41 H18 -3.8769 -0.9644 -7.2070 H 1 noname 0.0535 42 H19 -1.5146 -1.1417 -7.3194 H 1 noname 0.0535 43 H20 -2.2233 0.0105 -8.4764 H 1 noname 0.0535 44 H21 -0.4678 0.0105 -8.1825 H 1 noname 0.0535 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 8 9 1 9 8 10 1 10 9 11 2 11 9 12 1 12 12 13 1 13 12 14 2 14 13 15 2 15 13 16 1 16 14 17 1 17 14 18 1 18 16 19 1 19 18 20 1 20 18 19 2 21 19 21 1 22 20 22 1 23 21 23 1 24 2 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 6 32 1 33 8 33 1 34 10 34 1 35 10 35 1 36 10 36 1 37 16 37 1 38 17 38 1 39 22 39 1 40 22 40 1 41 22 41 1 42 23 42 1 43 23 43 1 44 23 44 1 @SUBSTRUCTURE 1 noname 1