@MOLECULE 116129 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4032 -1.2908 2.9310 Cl 1 noname -0.0687 2 C1 1.8083 -0.7732 3.1162 C.2 1 noname 0.0472 3 C2 1.4061 -0.0330 4.2633 C.2 1 noname 0.0742 4 C3 0.8276 -1.0623 2.1335 C.2 1 noname 0.0075 5 C4 0.0590 0.3988 4.4948 C.2 1 noname 0.0749 6 C5 2.4793 0.2656 5.2293 C.2 1 noname 0.0408 7 C6 -0.5296 -0.6317 2.2958 C.2 1 noname 0.0073 8 F1 -0.2663 1.0384 5.5800 F 1 noname -0.1557 9 C7 -0.9128 0.1021 3.4925 C.2 1 noname 0.0318 10 O1 2.8376 -0.6171 6.0386 O.2 1 noname -0.2895 11 N1 3.1492 1.6058 5.2607 N.3 1 noname -0.0635 12 C8 -1.4901 -0.9092 1.2459 C.2 1 noname 0.0477 13 C9 3.4088 2.0249 6.6710 C.3 1 noname 0.0064 14 C10 2.6615 2.7359 4.3969 C.3 1 noname 0.0064 15 N2 -2.5030 0.0127 1.1407 N.2 1 noname -0.2217 16 C11 -1.4712 -2.0223 0.3250 C.2 1 noname 0.0411 17 C12 2.1187 2.5570 7.3716 C.3 1 noname -0.0358 18 C13 1.3836 3.4448 4.9463 C.3 1 noname -0.0358 19 C14 -3.5173 -0.0599 0.2300 C.2 1 noname 0.0455 20 C15 -0.5984 -3.0156 0.2347 C.1 1 noname -0.0100 21 C16 -2.5279 -2.0775 -0.6001 C.2 1 noname 0.0371 22 C17 1.4031 3.6337 6.4979 C.3 1 noname -0.0261 23 N3 -3.4990 -1.1241 -0.6236 N.2 1 noname -0.2304 24 C18 0.1754 -3.9345 0.1198 C.1 1 noname -0.0269 25 C19 -2.5850 -3.1801 -1.5554 C.3 1 noname 0.0467 26 C20 -0.0263 3.8344 7.0053 C.3 1 noname 0.0005 27 C21 1.0373 -4.9423 0.0075 C.2 1 noname -0.0258 28 C22 -3.8865 -3.9597 -1.3572 C.3 1 noname -0.0597 29 N4 0.0087 4.2808 8.3970 N.3 1 noname -0.3090 30 C23 2.2566 -4.9265 0.7540 C.2 1 noname 0.0129 31 C24 0.7715 -6.0608 -0.8517 C.2 1 noname -0.0243 32 C25 -1.3572 4.4727 8.8818 C.3 1 noname -0.0136 33 C26 0.7391 5.5442 8.4853 C.3 1 noname -0.0136 34 N5 3.1145 -5.9988 0.6021 N.2 1 noname -0.2633 35 C27 1.6721 -7.1572 -0.9928 C.2 1 noname -0.0315 36 C28 2.8659 -7.0786 -0.2227 C.2 1 noname 0.0173 37 N6 3.7648 -8.0695 -0.2989 N.3 1 noname -0.1209 38 H1 1.1199 -1.6212 1.2445 H 1 noname 0.0645 39 H2 -1.9406 0.4336 3.6399 H 1 noname 0.0660 40 H3 3.7037 1.1151 7.1938 H 1 noname 0.0435 41 H4 4.1027 2.8626 6.6010 H 1 noname 0.0435 42 H5 3.4611 3.4762 4.4195 H 1 noname 0.0435 43 H6 2.3766 2.2699 3.4536 H 1 noname 0.0435 44 H7 1.4340 1.7116 7.4393 H 1 noname 0.0283 45 H8 2.4479 3.0657 8.2777 H 1 noname 0.0283 46 H9 1.3917 4.4486 4.5214 H 1 noname 0.0283 47 H10 0.5532 2.7707 4.7362 H 1 noname 0.0283 48 H11 -4.3029 0.6945 0.1865 H 1 noname 0.1061 49 H12 2.0161 4.5236 6.6405 H 1 noname 0.0316 50 H13 -2.6242 -2.7196 -2.5426 H 1 noname 0.0329 51 H14 -1.7606 -3.8443 -1.2962 H 1 noname 0.0329 52 H15 -0.4644 4.6554 6.4376 H 1 noname 0.0433 53 H16 -0.5118 2.8586 7.0151 H 1 noname 0.0433 54 H17 -4.0813 -4.0764 -0.2911 H 1 noname 0.0234 55 H18 -4.7100 -3.4156 -1.8196 H 1 noname 0.0234 56 H19 -3.7953 -4.9426 -1.8196 H 1 noname 0.0234 57 H20 2.5271 -4.1123 1.4263 H 1 noname 0.0853 58 H21 -0.1566 -6.0785 -1.4231 H 1 noname 0.0637 59 H22 -1.3592 4.4730 9.9718 H 1 noname 0.0394 60 H23 -1.7415 5.4254 8.5175 H 1 noname 0.0394 61 H24 -1.9891 3.6627 8.5175 H 1 noname 0.0394 62 H25 0.8896 5.8044 9.5330 H 1 noname 0.0394 63 H26 1.7067 5.4396 7.9944 H 1 noname 0.0394 64 H27 0.1657 6.3305 7.9944 H 1 noname 0.0394 65 H28 1.4613 -8.0023 -1.6482 H 1 noname 0.0656 66 H29 3.4558 -9.0306 -0.3276 H 1 noname 0.1257 67 H30 4.7514 -7.8552 -0.3276 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 22 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 68 35 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1