@MOLECULE 116006 70 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5083 -1.2048 2.9623 Cl 1 noname -0.0687 2 C1 1.8859 -0.7699 3.1192 C.2 1 noname 0.0472 3 C2 1.4052 -0.1046 4.2880 C.2 1 noname 0.0742 4 C3 0.9420 -1.0513 2.0926 C.2 1 noname 0.0075 5 C4 0.0433 0.2652 4.4986 C.2 1 noname 0.0750 6 C5 2.3595 0.3446 5.3171 C.2 1 noname 0.0414 7 C6 -0.4405 -0.6851 2.2413 C.2 1 noname 0.0074 8 F1 -0.3384 0.8421 5.6004 F 1 noname -0.1557 9 C7 -0.8788 -0.0214 3.4577 C.2 1 noname 0.0318 10 O1 2.5789 -0.3399 6.3397 O.2 1 noname -0.2894 11 N1 3.0545 1.6460 5.0944 N.3 1 noname -0.0618 12 C8 -1.4101 -0.9729 1.2030 C.2 1 noname 0.0477 13 C9 3.6930 2.0747 6.3717 C.3 1 noname 0.0189 14 C10 2.3602 2.7159 4.2724 C.3 1 noname 0.0189 15 N2 -2.4879 -0.1165 1.1725 N.2 1 noname -0.2217 16 C11 -1.3668 -2.0579 0.2512 C.2 1 noname 0.0411 17 C12 2.7926 3.0157 7.2386 C.3 1 noname 0.0116 18 C13 1.8707 3.9743 5.0442 C.3 1 noname 0.0116 19 C14 -3.5489 -0.2372 0.3249 C.2 1 noname 0.0455 20 C15 -0.4345 -2.9874 0.0917 C.1 1 noname -0.0100 21 C16 -2.4757 -2.1649 -0.6105 C.2 1 noname 0.0371 22 N3 1.6822 3.6937 6.4931 N.3 1 noname -0.3006 23 N4 -3.5104 -1.2810 -0.5516 N.2 1 noname -0.2304 24 C17 0.3965 -3.8450 -0.0843 C.1 1 noname -0.0269 25 C18 -2.5171 -3.2477 -1.5891 C.3 1 noname 0.0467 26 C19 1.3135 4.9279 7.1846 C.3 1 noname -0.0005 27 C20 1.3239 -4.7829 -0.2645 C.2 1 noname -0.0258 28 C21 -3.7478 -4.1198 -1.3329 C.3 1 noname -0.0597 29 C22 0.8476 4.5976 8.6040 C.3 1 noname -0.0240 30 C23 2.5694 -4.7008 0.4337 C.2 1 noname 0.0129 31 C24 1.1037 -5.8905 -1.1503 C.2 1 noname -0.0243 32 C25 0.4617 5.8892 9.3276 C.3 1 noname 0.0581 33 N5 3.4956 -5.7020 0.2117 N.2 1 noname -0.2633 34 C26 2.0747 -6.9129 -1.3639 C.2 1 noname -0.0315 35 S1 -0.0864 5.5006 10.9975 S 1 noname 0.0427 36 C27 3.2911 -6.7708 -0.6390 C.2 1 noname 0.0173 37 O2 -0.3042 6.8492 11.8112 O.2 1 noname -0.1930 38 O3 -1.4552 4.6943 10.9319 O.2 1 noname -0.1930 39 C28 1.1617 4.4982 11.8206 C.3 1 noname 0.0459 40 N6 4.2551 -7.6901 -0.7843 N.3 1 noname -0.1209 41 H1 1.2807 -1.5513 1.1852 H 1 noname 0.0645 42 H2 -1.9212 0.2675 3.5921 H 1 noname 0.0660 43 H3 3.8274 1.1551 6.9413 H 1 noname 0.0449 44 H4 4.5611 2.6604 6.0694 H 1 noname 0.0449 45 H5 3.1223 3.0716 3.5791 H 1 noname 0.0449 46 H6 1.4600 2.2332 3.8919 H 1 noname 0.0449 47 H7 2.2898 2.3773 7.9650 H 1 noname 0.0444 48 H8 3.4346 3.8281 7.5791 H 1 noname 0.0444 49 H9 2.6706 4.7129 4.9927 H 1 noname 0.0444 50 H10 0.8788 4.2178 4.6636 H 1 noname 0.0444 51 H11 -4.3835 0.4635 0.3468 H 1 noname 0.1061 52 H12 -2.6487 -2.7696 -2.5597 H 1 noname 0.0329 53 H13 -1.6350 -3.8586 -1.3976 H 1 noname 0.0329 54 H14 2.2305 5.5113 7.2669 H 1 noname 0.0431 55 H15 0.4577 5.3312 6.6431 H 1 noname 0.0431 56 H16 -3.8997 -4.2274 -0.2589 H 1 noname 0.0234 57 H17 -4.6249 -3.6505 -1.7786 H 1 noname 0.0234 58 H18 -3.5957 -5.1028 -1.7786 H 1 noname 0.0234 59 H19 -0.0635 4.0072 8.5067 H 1 noname 0.0292 60 H20 1.7093 4.1873 9.1305 H 1 noname 0.0292 61 H21 2.8084 -3.8903 1.1221 H 1 noname 0.0853 62 H22 0.1562 -5.9584 -1.6849 H 1 noname 0.0637 63 H23 1.3938 6.4525 9.3730 H 1 noname 0.0463 64 H24 -0.3790 6.2724 8.7492 H 1 noname 0.0463 65 H25 1.8983 -7.7503 -2.0388 H 1 noname 0.0656 66 H26 1.0472 4.5901 12.9007 H 1 noname 0.0426 67 H27 1.0394 3.4548 11.5298 H 1 noname 0.0426 68 H28 2.1541 4.8426 11.5298 H 1 noname 0.0426 69 H29 4.0147 -8.6696 -0.8391 H 1 noname 0.1257 70 H30 5.2220 -7.4036 -0.8391 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 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 35 37 2 41 35 38 2 42 35 39 1 43 36 40 1 44 4 41 1 45 9 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 34 65 1 69 39 66 1 70 39 67 1 71 39 68 1 72 40 69 1 73 40 70 1 @SUBSTRUCTURE 1 noname 1