@MOLECULE 67429551 40 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.3537 1.1213 0.8093 Cl 1 noname -0.0728 2 O1 -2.2278 -3.5429 -1.6459 O.3 1 noname -0.3892 3 O2 -0.5275 -1.1413 0.5092 O.3 1 noname -0.2652 4 N1 -3.4344 -4.1716 0.8439 N.3 1 noname -0.3093 5 C1 -4.5101 -4.0226 1.8228 C.3 1 noname 0.0099 6 C2 -2.8232 -2.8682 0.5893 C.3 1 noname 0.0241 7 C3 -1.6975 -3.0241 -0.4351 C.3 1 noname 0.0904 8 C4 -5.1498 -5.3867 2.0893 C.3 1 noname -0.0474 9 C5 -5.5676 -3.0615 1.2760 C.3 1 noname -0.0474 10 C6 -3.9387 -3.4636 3.1273 C.3 1 noname -0.0474 11 C7 -1.0578 -1.6601 -0.7016 C.3 1 noname 0.0807 12 C8 0.0369 0.0623 0.2740 C.2 1 noname 0.0280 13 C9 1.3793 0.1437 -0.0771 C.2 1 noname -0.0271 14 C10 -0.7244 1.2202 0.3831 C.2 1 noname 0.0040 15 C11 1.9605 1.3830 -0.3193 C.2 1 noname -0.0475 16 C12 1.1991 2.5408 -0.2102 C.2 1 noname -0.0684 17 C13 -0.1433 2.4594 0.1410 C.2 1 noname -0.0221 18 C14 3.3705 1.4685 -0.6881 C.3 1 noname -0.0006 19 H1 -2.7280 -4.8136 1.2091 H 1 noname 0.1228 20 H2 -3.5766 -2.1835 0.1998 H 1 noname 0.0455 21 H3 -2.4161 -2.4700 1.5187 H 1 noname 0.0455 22 H4 -0.9441 -3.7088 -0.0456 H 1 noname 0.0638 23 H5 -5.9517 -5.2755 2.8190 H 1 noname 0.0249 24 H6 -5.5568 -5.7849 1.1599 H 1 noname 0.0249 25 H7 -4.3964 -6.0714 2.4788 H 1 noname 0.0249 26 H8 -6.3696 -2.9504 2.0058 H 1 noname 0.0249 27 H9 -5.9747 -3.4597 0.3466 H 1 noname 0.0249 28 H10 -5.1119 -2.0897 1.0862 H 1 noname 0.0249 29 H11 -4.7407 -3.3525 3.8571 H 1 noname 0.0249 30 H12 -3.4830 -2.4918 2.9375 H 1 noname 0.0249 31 H13 -3.1853 -4.1483 3.5168 H 1 noname 0.0249 32 H14 -1.8112 -0.9754 -1.0911 H 1 noname 0.0599 33 H15 -0.2558 -1.7712 -1.4314 H 1 noname 0.0599 34 H16 -1.5068 -3.6428 -2.3020 H 1 noname 0.2106 35 H17 1.9380 -0.7059 -0.1572 H 1 noname 0.0653 36 H18 1.6256 3.4502 -0.3879 H 1 noname 0.0625 37 H19 -0.7020 3.3091 0.2210 H 1 noname 0.0639 38 H20 3.5389 0.9139 -1.6112 H 1 noname 0.0279 39 H21 3.6445 2.5130 -0.8367 H 1 noname 0.0279 40 H22 3.9809 1.0425 0.1082 H 1 noname 0.0279 @BOND 1 1 14 1 2 7 2 1 3 2 34 1 4 3 11 1 5 3 12 1 6 4 5 1 7 4 6 1 8 4 19 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 11 1 16 7 22 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 12 13 1 29 12 14 2 30 13 15 2 31 13 35 1 32 14 17 1 33 15 16 1 34 15 18 1 35 16 17 2 36 16 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 @SUBSTRUCTURE 1 noname 1