@MOLECULE 50161001 64 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.3989 -6.8146 1.4444 Cl 1 noname -0.0748 2 C1 8.2510 -5.6520 1.8644 C.2 1 noname 0.0212 3 C2 6.9029 -5.9885 1.9027 C.2 1 noname 0.0292 4 C3 8.6532 -4.3576 2.1722 C.2 1 noname -0.0118 5 C4 5.9570 -5.0306 2.2488 C.2 1 noname 0.0095 6 C5 6.4804 -7.3481 1.5794 C.3 1 noname 0.4176 7 C6 7.7074 -3.3996 2.5183 C.2 1 noname -0.0224 8 C7 6.3592 -3.7361 2.5566 C.2 1 noname -0.0099 9 F1 6.2298 -7.4413 0.2347 F 1 noname -0.1660 10 F2 5.3406 -7.6510 2.2787 F 1 noname -0.1660 11 F3 7.4739 -8.2289 1.9212 F 1 noname -0.1660 12 N1 5.4474 -2.8126 2.8902 N.3 1 noname -0.1351 13 C8 5.8352 -1.5648 3.1870 C.2 1 noname 0.0430 14 O1 7.0475 -1.2622 3.1525 O.2 1 noname -0.2730 15 N2 4.9233 -0.6413 3.5206 N.3 1 noname -0.0467 16 C9 5.1894 0.8028 3.1998 C.3 1 noname 0.0204 17 C10 3.6577 -1.0734 4.2073 C.3 1 noname 0.0204 18 C11 3.9031 1.6534 2.9681 C.3 1 noname 0.0194 19 C12 2.6819 0.0854 4.5370 C.3 1 noname 0.0194 20 N3 2.7041 0.9542 3.3937 N.3 1 noname -0.0579 21 C13 1.5739 1.0144 2.6457 C.2 1 noname 0.0840 22 N4 1.0136 2.1969 2.3315 N.2 1 noname -0.2429 23 N5 0.9883 -0.1204 2.1986 N.2 1 noname -0.2626 24 C14 -0.0842 2.2732 1.5285 C.2 1 noname 0.0479 25 C15 -0.1247 -0.1214 1.4216 C.2 1 noname 0.0230 26 N6 -0.4227 3.5325 1.1839 N.3 1 noname -0.0899 27 C16 -0.6963 1.0995 0.9994 C.2 1 noname -0.0200 28 C17 -0.5803 -1.4771 1.0695 C.3 1 noname 0.0065 29 C18 -1.4871 4.2601 1.8449 C.3 1 noname 0.0281 30 C19 0.4288 4.1677 0.2128 C.3 1 noname 0.0281 31 C20 -1.7976 1.1764 -0.0200 C.3 1 noname 0.0871 32 C21 -0.6625 -1.6271 -0.4533 C.3 1 noname 0.0631 33 C22 -1.1240 5.7842 2.0898 C.3 1 noname 0.0599 34 C23 1.0867 5.4282 0.8671 C.3 1 noname 0.0599 35 S1 -1.9650 -0.4144 -0.9795 S 1 noname 0.0471 36 O2 0.2666 6.2068 1.8109 O.3 1 noname -0.3786 37 O3 -1.8280 -0.1508 -2.5620 O.2 1 noname -0.1908 38 O4 -3.4116 -1.0651 -0.6971 O.2 1 noname -0.1908 39 H1 9.7104 -4.0937 2.1422 H 1 noname 0.0638 40 H2 4.8998 -5.2944 2.2788 H 1 noname 0.0646 41 H3 8.0228 -2.3846 2.7597 H 1 noname 0.0639 42 H4 4.4678 -3.0571 2.9181 H 1 noname 0.1385 43 H5 5.6705 1.2065 4.0906 H 1 noname 0.0449 44 H6 5.7249 0.7877 2.2505 H 1 noname 0.0449 45 H7 3.1452 -1.7092 3.4854 H 1 noname 0.0449 46 H8 3.9793 -1.4846 5.1641 H 1 noname 0.0449 47 H9 3.9649 2.5256 3.6189 H 1 noname 0.0449 48 H10 3.7849 1.7834 1.8924 H 1 noname 0.0449 49 H11 1.6701 -0.3154 4.5975 H 1 noname 0.0449 50 H12 3.0904 0.6615 5.3673 H 1 noname 0.0449 51 H13 0.1976 -2.1550 1.4208 H 1 noname 0.0345 52 H14 -1.5946 -1.5627 1.4593 H 1 noname 0.0345 53 H15 -2.3174 4.2255 1.1396 H 1 noname 0.0459 54 H16 -1.5791 3.7798 2.8190 H 1 noname 0.0459 55 H17 1.2148 3.4439 -0.0027 H 1 noname 0.0459 56 H18 -0.2367 4.5026 -0.5829 H 1 noname 0.0459 57 H19 -2.6787 1.3303 0.6030 H 1 noname 0.0515 58 H20 -1.4489 1.9730 -0.6772 H 1 noname 0.0515 59 H21 0.3179 -1.3174 -0.8153 H 1 noname 0.0467 60 H22 -1.0044 -2.6497 -0.6127 H 1 noname 0.0467 61 H23 -1.7147 6.3608 1.3780 H 1 noname 0.0580 62 H24 -1.2356 5.9604 3.1597 H 1 noname 0.0580 63 H25 1.9097 5.0607 1.4800 H 1 noname 0.0580 64 H26 1.2825 6.1279 0.0546 H 1 noname 0.0580 @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 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 35 1 39 33 36 1 40 34 36 1 41 35 37 2 42 35 38 2 43 4 39 1 44 5 40 1 45 7 41 1 46 12 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1