@MOLECULE 116156 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4639 -1.2083 2.9989 Cl 1 noname -0.0687 2 C1 1.8324 -0.7955 3.1165 C.2 1 noname 0.0472 3 C2 1.3129 -0.1448 4.2767 C.2 1 noname 0.0742 4 C3 0.9193 -1.0819 2.0637 C.2 1 noname 0.0075 5 C4 -0.0588 0.2060 4.4542 C.2 1 noname 0.0750 6 C5 2.2342 0.3095 5.3333 C.2 1 noname 0.0414 7 C6 -0.4713 -0.7347 2.1788 C.2 1 noname 0.0074 8 F1 -0.4764 0.7701 5.5496 F 1 noname -0.1557 9 C7 -0.9497 -0.0852 3.3878 C.2 1 noname 0.0318 10 O1 2.4359 -0.3793 6.3567 O.2 1 noname -0.2894 11 N1 2.9176 1.6213 5.1375 N.3 1 noname -0.0618 12 C8 -1.4098 -1.0275 1.1137 C.2 1 noname 0.0477 13 C9 3.5171 2.0491 6.4339 C.3 1 noname 0.0189 14 C10 2.2309 2.6879 4.3049 C.3 1 noname 0.0189 15 N2 -2.4976 -0.1850 1.0609 N.2 1 noname -0.2217 16 C11 -1.3276 -2.1052 0.1561 C.2 1 noname 0.0411 17 C12 2.5823 2.9723 7.2833 C.3 1 noname 0.0117 18 C13 1.7051 3.9344 5.0721 C.3 1 noname 0.0117 19 C14 -3.5345 -0.3134 0.1851 C.2 1 noname 0.0455 20 C15 -0.3794 -3.0215 0.0147 C.1 1 noname -0.0100 21 C16 -2.4123 -2.2204 -0.7349 C.2 1 noname 0.0371 22 N3 1.4828 3.6412 6.5137 N.3 1 noname -0.2984 23 N4 -3.4596 -1.3504 -0.6970 N.2 1 noname -0.2304 24 C17 0.4671 -3.8669 -0.1454 C.1 1 noname -0.0269 25 C18 -2.4141 -3.2967 -1.7214 C.3 1 noname 0.0467 26 C19 1.0801 4.8656 7.2036 C.3 1 noname 0.0219 27 C20 1.4110 -4.7915 -0.3077 C.2 1 noname -0.0258 28 C21 -3.6395 -4.1865 -1.5033 C.3 1 noname -0.0597 29 C22 0.5819 4.5193 8.6082 C.3 1 noname 0.0595 30 C23 2.6369 -4.6983 0.4233 C.2 1 noname 0.0129 31 C24 1.2284 -5.8956 -1.2063 C.2 1 noname -0.0243 32 O2 0.1908 5.7086 9.2783 O.3 1 noname -0.3776 33 N5 3.5815 -5.6858 0.2189 N.2 1 noname -0.2633 34 C25 2.2180 -6.9038 -1.4013 C.2 1 noname -0.0315 35 C26 -0.2716 5.3872 10.5818 C.3 1 noname 0.0699 36 C27 3.4132 -6.7511 -0.6441 C.2 1 noname 0.0173 37 C28 -0.6930 6.6686 11.3038 C.3 1 noname 0.0666 38 N6 4.3926 -7.6569 -0.7704 N.3 1 noname -0.1209 39 O3 -1.1554 6.3472 12.6074 O.3 1 noname -0.3938 40 H1 1.2879 -1.5711 1.1621 H 1 noname 0.0645 41 H2 -1.9990 0.1893 3.4969 H 1 noname 0.0660 42 H3 3.6487 1.1274 7.0007 H 1 noname 0.0449 43 H4 4.3850 2.6481 6.1582 H 1 noname 0.0449 44 H5 3.0061 3.0583 3.6341 H 1 noname 0.0449 45 H6 1.3473 2.1963 3.8979 H 1 noname 0.0449 46 H7 2.0691 2.3224 7.9921 H 1 noname 0.0444 47 H8 3.2045 3.7905 7.6459 H 1 noname 0.0444 48 H9 2.4964 4.6836 5.0464 H 1 noname 0.0444 49 H10 0.7203 4.1677 4.6675 H 1 noname 0.0444 50 H11 -4.3786 0.3763 0.1900 H 1 noname 0.1061 51 H12 -2.5267 -2.8135 -2.6920 H 1 noname 0.0329 52 H13 -1.5293 -3.8976 -1.5111 H 1 noname 0.0329 53 H14 1.9870 5.4602 7.3137 H 1 noname 0.0454 54 H15 0.2335 5.2616 6.6428 H 1 noname 0.0454 55 H16 -3.8119 -4.3117 -0.4343 H 1 noname 0.0234 56 H17 -4.5127 -3.7207 -1.9601 H 1 noname 0.0234 57 H18 -3.4669 -5.1610 -1.9601 H 1 noname 0.0234 58 H19 -0.3291 3.9293 8.5074 H 1 noname 0.0579 59 H20 1.4244 4.1279 9.1783 H 1 noname 0.0579 60 H21 2.8473 -3.8896 1.1232 H 1 noname 0.0853 61 H22 0.2962 -5.9719 -1.7658 H 1 noname 0.0637 62 H23 2.0701 -7.7387 -2.0862 H 1 noname 0.0656 63 H24 -1.1615 4.7758 10.4322 H 1 noname 0.0590 64 H25 0.5920 4.9744 11.1031 H 1 noname 0.0590 65 H26 0.1968 7.2801 11.4535 H 1 noname 0.0587 66 H27 -1.5567 7.0815 10.7825 H 1 noname 0.0587 67 H28 4.1678 -8.6404 -0.8180 H 1 noname 0.1257 68 H29 5.3555 -7.3561 -0.8180 H 1 noname 0.1257 69 H30 -1.1911 5.3932 12.7081 H 1 noname 0.2101 @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 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 4 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 37 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1