@MOLECULE 50317233 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8305 -7.2846 1.3439 Cl 1 noname -0.0752 2 C1 -1.7276 -6.3855 0.4377 C.2 1 noname -0.0018 3 C2 -0.7290 -7.0878 -0.3043 C.2 1 noname 0.0328 4 C3 -1.8412 -4.9559 0.4521 C.2 1 noname 0.0123 5 O1 -0.6696 -8.4363 -0.2821 O.3 1 noname -0.2688 6 C4 0.2051 -6.3251 -1.0706 C.2 1 noname -0.0108 7 C5 -0.8970 -4.2167 -0.3231 C.2 1 noname -0.0176 8 C6 -1.4707 -8.9627 -1.3297 C.3 1 noname 0.0424 9 C7 0.1304 -4.8991 -1.0829 C.2 1 noname 0.0134 10 Cl2 -0.9787 -2.5320 -0.3546 Cl 1 noname -0.0820 11 N1 1.0925 -4.2506 -1.8192 N.3 1 noname -0.0045 12 C8 1.0958 -2.9031 -2.0189 C.2 1 noname 0.0259 13 C9 1.8586 -2.1385 -1.0968 C.2 1 noname 0.0105 14 C10 0.2166 -2.2895 -2.9623 C.2 1 noname -0.0176 15 C11 2.7472 -2.7017 -0.3469 C.1 1 noname 0.0706 16 C12 1.6236 -0.7498 -1.0186 C.2 1 noname 0.0263 17 C13 0.0239 -0.8684 -2.8140 C.2 1 noname 0.0398 18 C14 -0.4621 -3.0389 -3.9745 C.2 1 noname 0.0075 19 N2 3.5368 -3.2022 0.3195 N.1 1 noname -0.1808 20 N3 0.7022 -0.1828 -1.8484 N.2 1 noname -0.2676 21 C15 -0.8960 -0.1767 -3.6232 C.2 1 noname 0.0070 22 C16 -1.3728 -2.3332 -4.7942 C.2 1 noname 0.0141 23 C17 -1.5956 -0.9400 -4.5984 C.2 1 noname 0.0110 24 O2 -2.0372 -2.9858 -5.7715 O.3 1 noname -0.2745 25 C18 -2.6376 -0.4263 -5.3219 C.2 1 noname -0.0399 26 C19 -1.2814 -2.9358 -6.9726 C.3 1 noname 0.0423 27 C20 -3.2236 0.7514 -5.1229 C.2 1 noname -0.0689 28 C21 -4.3338 1.1247 -5.9130 C.3 1 noname -0.0218 29 C22 -4.6973 2.5419 -5.4506 C.3 1 noname 0.0018 30 N4 -5.4408 3.3029 -6.4907 N.3 1 noname -0.3004 31 C23 -6.3436 4.2616 -5.7679 C.3 1 noname 0.0111 32 C24 -4.5445 3.7817 -7.6247 C.3 1 noname 0.0111 33 C25 -6.4805 5.7006 -6.3667 C.3 1 noname 0.0108 34 C26 -4.2004 5.2966 -7.5749 C.3 1 noname 0.0108 35 N5 -5.3620 6.1790 -7.2368 N.3 1 noname -0.3037 36 C27 -4.8703 7.4619 -6.7370 C.3 1 noname -0.0132 37 H1 -2.6151 -4.4508 1.0300 H 1 noname 0.0655 38 H2 0.9776 -6.8330 -1.6480 H 1 noname 0.0668 39 H3 -1.4442 -10.0519 -1.2950 H 1 noname 0.0535 40 H4 -2.4983 -8.6202 -1.2084 H 1 noname 0.0535 41 H5 -1.0844 -8.6202 -2.2897 H 1 noname 0.0535 42 H6 1.8361 -4.7928 -2.2354 H 1 noname 0.1343 43 H7 2.1567 -0.1119 -0.3137 H 1 noname 0.0854 44 H8 -0.2921 -4.1063 -4.1158 H 1 noname 0.0658 45 H9 -1.0581 0.8942 -3.5011 H 1 noname 0.0652 46 H10 -3.0435 -1.0172 -6.1430 H 1 noname 0.0626 47 H11 -1.0687 -3.9500 -7.3105 H 1 noname 0.0535 48 H12 -1.8509 -2.4095 -7.7386 H 1 noname 0.0535 49 H13 -0.3444 -2.4095 -6.7906 H 1 noname 0.0535 50 H14 -2.8090 1.3874 -4.3408 H 1 noname 0.0576 51 H15 -3.9777 1.1687 -6.9422 H 1 noname 0.0323 52 H16 -5.1438 0.4463 -5.6450 H 1 noname 0.0323 53 H17 -5.3906 2.4316 -4.6168 H 1 noname 0.0433 54 H18 -3.7581 3.0771 -5.3114 H 1 noname 0.0433 55 H19 -7.3324 3.8096 -5.8450 H 1 noname 0.0443 56 H20 -5.8761 4.3867 -4.7913 H 1 noname 0.0443 57 H21 -3.6012 3.2526 -7.4892 H 1 noname 0.0443 58 H22 -5.1268 3.6335 -8.5341 H 1 noname 0.0443 59 H23 -7.3436 5.6704 -7.0317 H 1 noname 0.0443 60 H24 -6.4706 6.3836 -5.5172 H 1 noname 0.0443 61 H25 -3.4973 5.4270 -6.7522 H 1 noname 0.0443 62 H26 -3.9138 5.5819 -8.5871 H 1 noname 0.0443 63 H27 -4.8738 7.4527 -5.6470 H 1 noname 0.0394 64 H28 -3.8542 7.6262 -7.0956 H 1 noname 0.0394 65 H29 -5.5162 8.2632 -7.0956 H 1 noname 0.0394 @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 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 3 20 16 20 2 21 17 21 2 22 17 20 1 23 18 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 23 25 1 28 24 26 1 29 25 27 2 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 11 42 1 46 16 43 1 47 18 44 1 48 21 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1