@MOLECULE DB01184 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.9407 15.1526 -4.4134 Cl 1 noname -0.0835 2 C1 6.5019 13.6292 -3.8368 C.2 1 noname -0.0044 3 C2 5.1269 13.2461 -3.8607 C.2 1 noname 0.0061 4 C3 7.5175 12.7542 -3.3361 C.2 1 noname -0.0196 5 C4 4.8273 11.9481 -3.3622 C.2 1 noname 0.0159 6 C5 7.1986 11.4604 -2.8309 C.2 1 noname -0.0155 7 N1 3.6402 11.3350 -3.2913 N.3 1 noname -0.1165 8 C6 5.8170 11.0770 -2.8530 C.2 1 noname 0.0085 9 C7 3.8632 10.1210 -2.7577 C.2 1 noname 0.1260 10 N2 5.1818 9.9497 -2.4650 N.3 1 noname -0.1108 11 O1 2.9767 9.2629 -2.5569 O.2 1 noname -0.2525 12 C8 5.8058 8.7934 -1.8655 C.3 1 noname 0.0259 13 C9 6.5143 7.9692 -2.9932 C.3 1 noname -0.0237 14 C10 4.9693 8.0273 -0.7739 C.3 1 noname -0.0237 15 C11 6.4266 6.4431 -2.7728 C.3 1 noname -0.0003 16 C12 4.2352 6.8150 -1.4074 C.3 1 noname -0.0003 17 N3 5.0806 5.9494 -2.2897 N.3 1 noname -0.3031 18 C13 5.2086 4.6881 -1.5386 C.3 1 noname -0.0005 19 C14 5.4417 3.5333 -2.5187 C.3 1 noname -0.0266 20 C15 5.7318 2.1723 -1.8833 C.3 1 noname 0.0134 21 N4 6.6317 1.3117 -2.5799 N.3 1 noname -0.1123 22 C16 6.7475 0.0253 -2.2129 C.2 1 noname 0.1252 23 C17 7.5562 1.5497 -3.5421 C.2 1 noname 0.0048 24 O2 6.0696 -0.5264 -1.3193 O.2 1 noname -0.2527 25 N5 7.6995 -0.5862 -2.9459 N.3 1 noname -0.1182 26 C18 8.2312 0.3256 -3.7700 C.2 1 noname 0.0051 27 C19 8.0040 2.7598 -4.1470 C.2 1 noname -0.0264 28 C20 9.3772 0.2321 -4.6134 C.2 1 noname -0.0277 29 C21 9.1693 2.7046 -4.9726 C.2 1 noname -0.0537 30 C22 9.8461 1.4577 -5.2047 C.2 1 noname -0.0532 31 H1 4.3483 13.9085 -4.2391 H 1 noname 0.0655 32 H2 8.5575 13.0805 -3.3397 H 1 noname 0.0638 33 H3 7.9733 10.7968 -2.4465 H 1 noname 0.0640 34 H4 2.7506 11.7140 -3.5831 H 1 noname 0.1385 35 H5 6.5676 9.2328 -1.2215 H 1 noname 0.0477 36 H6 5.9603 8.1679 -3.9106 H 1 noname 0.0296 37 H7 7.5742 8.2164 -2.9322 H 1 noname 0.0296 38 H8 5.6834 7.6150 -0.0610 H 1 noname 0.0296 39 H9 4.1928 8.7122 -0.4333 H 1 noname 0.0296 40 H10 6.5629 5.9888 -3.7542 H 1 noname 0.0431 41 H11 7.1221 6.2149 -1.9652 H 1 noname 0.0431 42 H12 3.9428 6.1688 -0.5797 H 1 noname 0.0431 43 H13 3.4752 7.2303 -2.0693 H 1 noname 0.0431 44 H14 6.1078 4.7880 -0.9308 H 1 noname 0.0431 45 H15 4.2433 4.5216 -1.0605 H 1 noname 0.0431 46 H16 4.4987 3.4090 -3.0510 H 1 noname 0.0293 47 H17 6.3466 3.7955 -3.0669 H 1 noname 0.0293 48 H18 6.2425 2.3716 -0.9412 H 1 noname 0.0440 49 H19 4.7917 1.6206 -1.8876 H 1 noname 0.0440 50 H20 7.9676 -1.5583 -2.8878 H 1 noname 0.1385 51 H21 7.4724 3.6973 -3.9834 H 1 noname 0.0640 52 H22 9.8679 -0.7238 -4.7962 H 1 noname 0.0639 53 H23 9.5448 3.6205 -5.4287 H 1 noname 0.0623 54 H24 10.7312 1.4411 -5.8407 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 9 10 1 13 10 12 1 14 12 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 2 29 23 27 1 30 25 26 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 6 33 1 38 7 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1