@MOLECULE DB06961 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3337 1.5710 1.3533 Cl 1 noname -0.0732 2 C1 1.7703 1.5780 0.7127 C.2 1 noname 0.0088 3 C2 1.1066 2.7772 0.3335 C.2 1 noname 0.0528 4 C3 1.1688 0.3166 0.5219 C.2 1 noname 0.0247 5 O1 1.7583 3.9688 0.3658 O.3 1 noname -0.2748 6 C4 -0.2307 2.7566 -0.1275 C.2 1 noname 0.0140 7 C5 -0.1299 0.2397 -0.0404 C.2 1 noname -0.0021 8 C6 -0.8336 1.4811 -0.2768 C.2 1 noname 0.0433 9 C7 -0.7269 -1.0332 -0.3683 C.2 1 noname 0.1107 10 O2 -2.1239 1.5253 -0.6927 O.3 1 noname -0.2782 11 O3 -2.0692 -1.1157 -0.3687 O.3 1 noname -0.3095 12 C8 -0.2684 -2.3149 -0.8185 C.2 1 noname 0.0980 13 N1 -2.4867 -2.2650 -0.7771 N.2 1 noname -0.1132 14 C9 1.0608 -2.7802 -1.0609 C.2 1 noname -0.0344 15 C10 -1.4537 -3.0498 -1.0812 C.2 1 noname 0.1234 16 C11 1.3776 -3.4331 -2.3115 C.2 1 noname -0.0305 17 C12 2.0148 -2.6399 -0.0008 C.2 1 noname -0.0305 18 C13 -1.7837 -4.3136 -1.6496 C.2 1 noname 0.0599 19 C14 2.6986 -3.9135 -2.5011 C.2 1 noname -0.0448 20 C15 3.3275 -3.1259 -0.1837 C.2 1 noname -0.0448 21 O4 -2.7102 -4.3008 -2.4931 O.2 1 noname -0.2815 22 N2 -1.2590 -5.5532 -1.4059 N.3 1 noname -0.0656 23 C16 3.6459 -3.7305 -1.4387 C.2 1 noname -0.0341 24 C17 -0.1269 -5.9444 -0.6198 C.3 1 noname 0.0002 25 C18 5.0544 -4.1125 -1.6584 C.3 1 noname 0.0236 26 C19 0.0323 -7.4651 -0.6764 C.3 1 noname -0.0522 27 N3 5.6584 -3.4085 -2.8217 N.3 1 noname -0.2944 28 C20 6.8742 -4.0769 -3.3986 C.3 1 noname 0.0222 29 C21 5.5704 -1.9069 -2.8159 C.3 1 noname 0.0222 30 C22 8.1692 -3.1927 -3.3414 C.3 1 noname 0.0595 31 C23 6.9254 -1.3130 -2.3639 C.3 1 noname 0.0595 32 O5 7.8914 -1.7618 -3.3474 O.3 1 noname -0.3786 33 H1 1.7025 -0.5902 0.8064 H 1 noname 0.0647 34 H2 1.9014 4.2306 1.2783 H 1 noname 0.2182 35 H3 -0.7690 3.6764 -0.3561 H 1 noname 0.0678 36 H4 -2.7057 1.5452 0.0706 H 1 noname 0.2182 37 H5 0.6335 -3.5609 -3.0976 H 1 noname 0.0629 38 H6 1.7427 -2.1651 0.9419 H 1 noname 0.0629 39 H7 2.9766 -4.4070 -3.4324 H 1 noname 0.0626 40 H8 4.0664 -3.0376 0.6128 H 1 noname 0.0626 41 H9 -1.7807 -6.2818 -1.8718 H 1 noname 0.1313 42 H10 0.7389 -5.4986 -1.1094 H 1 noname 0.0430 43 H11 -0.3734 -5.6714 0.4063 H 1 noname 0.0430 44 H12 5.5989 -3.7713 -0.7780 H 1 noname 0.0481 45 H13 5.0418 -5.1718 -1.9149 H 1 noname 0.0481 46 H14 0.0741 -7.8640 0.3372 H 1 noname 0.0243 47 H15 -0.8170 -7.9000 -1.2033 H 1 noname 0.0243 48 H16 0.9533 -7.7146 -1.2033 H 1 noname 0.0243 49 H17 7.0549 -4.9382 -2.7554 H 1 noname 0.0454 50 H18 6.6420 -4.2237 -4.4535 H 1 noname 0.0454 51 H19 5.4147 -1.6057 -3.8519 H 1 noname 0.0454 52 H20 4.8335 -1.6467 -2.0561 H 1 noname 0.0454 53 H21 8.6445 -3.3752 -2.3777 H 1 noname 0.0579 54 H22 8.7227 -3.3678 -4.2640 H 1 noname 0.0579 55 H23 6.8757 -0.2275 -2.4492 H 1 noname 0.0579 56 H24 7.2086 -1.7729 -1.4171 H 1 noname 0.0579 @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 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 20 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 10 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1