@MOLECULE 116151 68 71 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 2.2309 2.6879 4.3049 C.3 1 noname 0.0190 14 C10 3.5171 2.0491 6.4339 C.3 1 noname 0.0190 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 1.7051 3.9344 5.0721 C.3 1 noname 0.0119 18 C13 2.5823 2.9723 7.2833 C.3 1 noname 0.0119 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 -0.2957 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 0.0303 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 2.2788 5.8109 7.3063 C.3 1 noname 0.0616 30 C23 0.5819 4.5193 8.6082 C.3 1 noname -0.0473 31 C24 2.6369 -4.6983 0.4233 C.2 1 noname 0.0129 32 C25 1.2284 -5.8956 -1.2063 C.2 1 noname -0.0243 33 O2 1.8877 7.0002 7.9764 O.3 1 noname -0.3829 34 N5 3.5815 -5.6858 0.2189 N.2 1 noname -0.2633 35 C26 2.2180 -6.9038 -1.4013 C.2 1 noname -0.0315 36 C27 3.0002 7.8775 8.0717 C.3 1 noname 0.0356 37 C28 3.4132 -6.7511 -0.6441 C.2 1 noname 0.0173 38 N6 4.3926 -7.6569 -0.7704 N.3 1 noname -0.1209 39 H1 1.2879 -1.5711 1.1621 H 1 noname 0.0645 40 H2 -1.9990 0.1893 3.4969 H 1 noname 0.0660 41 H3 3.0061 3.0583 3.6341 H 1 noname 0.0449 42 H4 1.3473 2.1963 3.8979 H 1 noname 0.0449 43 H5 3.6487 1.1274 7.0007 H 1 noname 0.0449 44 H6 4.3850 2.6481 6.1582 H 1 noname 0.0449 45 H7 2.4964 4.6836 5.0464 H 1 noname 0.0444 46 H8 0.7203 4.1677 4.6675 H 1 noname 0.0444 47 H9 2.0691 2.3224 7.9921 H 1 noname 0.0444 48 H10 3.2045 3.7905 7.6459 H 1 noname 0.0444 49 H11 -4.3786 0.3763 0.1900 H 1 noname 0.1061 50 H12 -2.5267 -2.8135 -2.6920 H 1 noname 0.0329 51 H13 -1.5293 -3.8976 -1.5111 H 1 noname 0.0329 52 H14 0.2831 5.3175 6.6131 H 1 noname 0.0488 53 H15 -3.8119 -4.3117 -0.4343 H 1 noname 0.0234 54 H16 -4.5127 -3.7207 -1.9601 H 1 noname 0.0234 55 H17 -3.4669 -5.1610 -1.9601 H 1 noname 0.0234 56 H18 3.0224 5.3442 7.9523 H 1 noname 0.0582 57 H19 2.5511 6.1216 6.2976 H 1 noname 0.0582 58 H20 0.5413 3.4361 8.7225 H 1 noname 0.0247 59 H21 1.2635 4.9376 9.3488 H 1 noname 0.0247 60 H22 -0.4141 4.9376 8.7538 H 1 noname 0.0247 61 H23 2.8473 -3.8896 1.1232 H 1 noname 0.0853 62 H24 0.2962 -5.9719 -1.7658 H 1 noname 0.0637 63 H25 2.0701 -7.7387 -2.0862 H 1 noname 0.0656 64 H26 3.2307 8.0592 9.1214 H 1 noname 0.0529 65 H27 3.8630 7.4245 7.5834 H 1 noname 0.0529 66 H28 2.7608 8.8221 7.5834 H 1 noname 0.0529 67 H29 4.1678 -8.6404 -0.8180 H 1 noname 0.1257 68 H30 5.3555 -7.3561 -0.8180 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 26 22 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 31 34 1 37 32 35 2 38 33 36 1 39 34 37 2 40 35 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 32 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1