@MOLECULE 116131 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3989 -1.2915 2.9266 Cl 1 noname -0.0687 2 C1 1.8048 -0.7726 3.1151 C.2 1 noname 0.0472 3 C2 1.4054 -0.0328 4.2635 C.2 1 noname 0.0742 4 C3 0.8220 -1.0602 2.1340 C.2 1 noname 0.0075 5 C4 0.0591 0.4000 4.4977 C.2 1 noname 0.0749 6 C5 2.4806 0.2641 5.2277 C.2 1 noname 0.0408 7 C6 -0.5345 -0.6285 2.2992 C.2 1 noname 0.0073 8 F1 -0.2636 1.0391 5.5840 F 1 noname -0.1557 9 C7 -0.9148 0.1048 3.4971 C.2 1 noname 0.0318 10 O1 2.8397 -0.6195 6.0357 O.2 1 noname -0.2895 11 N1 3.1518 1.6036 5.2588 N.3 1 noname -0.0635 12 C8 -1.4972 -0.9043 1.2509 C.2 1 noname 0.0477 13 C9 3.4144 2.0215 6.6689 C.3 1 noname 0.0064 14 C10 2.6635 2.7348 4.3967 C.3 1 noname 0.0064 15 N2 -2.5094 0.0185 1.1482 N.2 1 noname -0.2217 16 C11 -1.4810 -2.0168 0.3291 C.2 1 noname 0.0411 17 C12 2.1260 2.5544 7.3723 C.3 1 noname -0.0358 18 C13 1.3873 3.4445 4.9490 C.3 1 noname -0.0358 19 C14 -3.5256 -0.0525 0.2393 C.2 1 noname 0.0455 20 C15 -0.6093 -3.0108 0.2365 C.1 1 noname -0.0100 21 C16 -2.5395 -2.0704 -0.5940 C.2 1 noname 0.0371 22 C17 1.4098 3.6322 6.5007 C.3 1 noname -0.0266 23 N3 -3.5098 -1.1161 -0.6150 N.2 1 noname -0.2304 24 C18 0.1635 -3.9303 0.1196 C.1 1 noname -0.0269 25 C19 -2.5994 -3.1723 -1.5500 C.3 1 noname 0.0467 26 C20 -0.0185 3.8339 7.0108 C.3 1 noname -0.0047 27 C21 1.0242 -4.9388 0.0049 C.2 1 noname -0.0258 28 C22 -3.9012 -3.9509 -1.3499 C.3 1 noname -0.0597 29 N4 0.0196 4.2793 8.4028 N.3 1 noname -0.3301 30 C23 2.2449 -4.9247 0.7492 C.2 1 noname 0.0129 31 C24 0.7559 -6.0565 -0.8546 C.2 1 noname -0.0243 32 N5 3.1016 -5.9976 0.5950 N.2 1 noname -0.2633 33 C25 1.6552 -7.1536 -0.9981 C.2 1 noname -0.0315 34 C26 2.8505 -7.0767 -0.2302 C.2 1 noname 0.0173 35 N6 3.7484 -8.0683 -0.3087 N.3 1 noname -0.1209 36 H1 1.1121 -1.6187 1.2441 H 1 noname 0.0645 37 H2 -1.9421 0.4372 3.6466 H 1 noname 0.0660 38 H3 3.7095 1.1111 7.1905 H 1 noname 0.0435 39 H4 4.1089 2.8587 6.5982 H 1 noname 0.0435 40 H5 3.4639 3.4744 4.4183 H 1 noname 0.0435 41 H6 2.3765 2.2698 3.4536 H 1 noname 0.0435 42 H7 1.4408 1.7095 7.4407 H 1 noname 0.0283 43 H8 2.4574 3.0621 8.2781 H 1 noname 0.0283 44 H9 1.3955 4.4485 4.5248 H 1 noname 0.0283 45 H10 0.5559 2.7713 4.7399 H 1 noname 0.0283 46 H11 -4.3106 0.7026 0.1978 H 1 noname 0.1061 47 H12 2.0239 4.5215 6.6427 H 1 noname 0.0316 48 H13 -2.6400 -2.7111 -2.5368 H 1 noname 0.0329 49 H14 -1.7751 -3.8375 -1.2928 H 1 noname 0.0329 50 H15 -0.4569 4.6557 6.4445 H 1 noname 0.0428 51 H16 -0.5048 2.8585 7.0209 H 1 noname 0.0428 52 H17 -4.0949 -4.0668 -0.2836 H 1 noname 0.0234 53 H18 -4.7248 -3.4065 -1.8118 H 1 noname 0.0234 54 H19 -3.8111 -4.9341 -1.8118 H 1 noname 0.0234 55 H20 0.9071 4.4332 8.8597 H 1 noname 0.1184 56 H21 -0.8417 4.4332 8.9075 H 1 noname 0.1184 57 H22 2.5174 -4.1112 1.4216 H 1 noname 0.0853 58 H23 -0.1733 -6.0729 -1.4242 H 1 noname 0.0637 59 H24 1.4424 -7.9981 -1.6536 H 1 noname 0.0656 60 H25 3.4384 -9.0290 -0.3383 H 1 noname 0.1257 61 H26 4.7351 -7.8548 -0.3383 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 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 22 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1