@MOLECULE 174653 74 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.3248 5.1789 -1.9830 Cl 1 noname -0.0861 2 C1 8.7138 4.6944 -2.1099 C.2 1 noname -0.0197 3 C2 8.2514 4.1747 -3.3627 C.2 1 noname -0.0278 4 C3 7.8669 4.8208 -0.9589 C.2 1 noname -0.0278 5 C4 6.8844 3.7652 -3.4652 C.2 1 noname -0.0523 6 C5 6.5040 4.4087 -1.0699 C.2 1 noname -0.0523 7 C6 6.0153 3.8804 -2.3243 C.2 1 noname -0.0514 8 C7 4.6102 3.4642 -2.5239 C.3 1 noname 0.0145 9 C8 4.1367 2.1819 -1.7287 C.3 1 noname -0.0329 10 C9 3.6396 4.6975 -2.6102 C.3 1 noname -0.0329 11 C10 2.8436 2.3630 -0.8656 C.3 1 noname 0.0065 12 C11 2.6017 4.7518 -1.4602 C.3 1 noname 0.0065 13 N1 2.0202 3.4378 -1.3819 N.3 1 noname -0.0578 14 C12 0.7676 3.2267 -1.8824 C.2 1 noname 0.0951 15 N2 0.3800 3.7966 -3.0608 N.2 1 noname -0.2307 16 N3 -0.1151 2.4663 -1.2078 N.2 1 noname -0.2373 17 C13 -0.8602 3.5923 -3.5836 C.2 1 noname 0.0512 18 C14 -1.3946 2.2525 -1.6219 C.2 1 noname 0.0565 19 N4 -1.1981 4.1518 -4.7928 N.2 1 noname -0.2040 20 C15 -1.8055 2.7934 -2.8704 C.2 1 noname -0.0118 21 N5 -2.1991 1.6104 -0.7007 N.3 1 noname -0.0853 22 C16 -2.4341 3.9729 -5.3643 C.2 1 noname 0.0301 23 C17 -3.0952 2.6147 -3.4447 C.2 1 noname -0.0135 24 C18 -2.4629 0.1815 -0.7927 C.3 1 noname 0.0365 25 C19 -2.6557 2.4083 0.4186 C.3 1 noname 0.0284 26 C20 -2.7196 4.5533 -6.5947 C.2 1 noname -0.0382 27 C21 -3.4173 3.1994 -4.7038 C.2 1 noname -0.0099 28 C22 -2.4584 -0.5115 0.6106 C.3 1 noname 0.0625 29 C23 -1.4107 -0.4748 -1.6889 C.3 1 noname -0.0469 30 C24 -2.1281 1.7745 1.7387 C.3 1 noname 0.0599 31 C25 -1.7024 4.7569 -7.5199 C.2 1 noname -0.0113 32 C26 -4.0223 4.9302 -6.8998 C.2 1 noname -0.0221 33 O1 -1.9221 0.3201 1.6802 O.3 1 noname -0.3783 34 C27 -1.9880 5.3373 -8.7502 C.2 1 noname -0.0052 35 C28 -4.3078 5.5106 -8.1301 C.2 1 noname -0.0188 36 C29 -3.2907 5.7141 -9.0553 C.2 1 noname 0.0214 37 C30 -0.9196 5.5511 -9.7221 C.3 1 noname 0.0708 38 O2 -3.5680 6.2778 -10.2503 O.3 1 noname -0.2736 39 O3 -1.2134 4.8364 -10.9134 O.3 1 noname -0.3914 40 C31 -3.4359 7.6882 -10.1504 C.3 1 noname 0.0423 41 H1 8.9232 4.0927 -4.2171 H 1 noname 0.0638 42 H2 8.2507 5.2212 -0.0206 H 1 noname 0.0638 43 H3 6.5071 3.3677 -4.4074 H 1 noname 0.0626 44 H4 5.8441 4.4965 -0.2067 H 1 noname 0.0626 45 H5 4.6534 3.0560 -3.5337 H 1 noname 0.0353 46 H6 3.8744 1.4449 -2.4876 H 1 noname 0.0286 47 H7 4.9314 1.9688 -1.0137 H 1 noname 0.0286 48 H8 4.2627 5.5831 -2.4855 H 1 noname 0.0286 49 H9 3.0594 4.5635 -3.5232 H 1 noname 0.0286 50 H10 2.2385 1.4635 -0.9791 H 1 noname 0.0436 51 H11 3.1491 2.6926 0.1275 H 1 noname 0.0436 52 H12 3.1311 4.9079 -0.5203 H 1 noname 0.0436 53 H13 1.7955 5.4257 -1.7501 H 1 noname 0.0436 54 H14 -3.8433 2.0246 -2.9153 H 1 noname 0.0632 55 H15 -3.4541 0.1216 -1.2423 H 1 noname 0.0492 56 H16 -2.1820 3.3826 0.2977 H 1 noname 0.0459 57 H17 -3.7426 2.3264 0.4142 H 1 noname 0.0459 58 H18 -4.3997 3.0572 -5.1542 H 1 noname 0.0645 59 H19 -3.4987 -0.6767 0.8909 H 1 noname 0.0582 60 H20 -1.7697 -1.3543 0.5508 H 1 noname 0.0582 61 H21 -0.6501 -0.9491 -1.0688 H 1 noname 0.0247 62 H22 -1.8872 -1.2265 -2.3182 H 1 noname 0.0247 63 H23 -0.9453 0.2838 -2.3182 H 1 noname 0.0247 64 H24 -1.1329 2.1852 1.9090 H 1 noname 0.0580 65 H25 -2.9092 1.9104 2.4868 H 1 noname 0.0580 66 H26 -0.6809 4.4614 -7.2807 H 1 noname 0.0634 67 H27 -4.8199 4.7706 -6.1742 H 1 noname 0.0630 68 H28 -5.3293 5.8061 -8.3694 H 1 noname 0.0650 69 H29 -0.9316 6.6079 -9.9886 H 1 noname 0.0615 70 H30 -0.0147 5.1028 -9.3117 H 1 noname 0.0615 71 H31 -1.1705 3.8932 -10.7395 H 1 noname 0.2105 72 H32 -3.4089 7.9770 -9.0997 H 1 noname 0.0535 73 H33 -2.5126 8.0020 -10.6374 H 1 noname 0.0535 74 H34 -4.2849 8.1680 -10.6374 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 20 1 24 19 22 1 25 20 23 2 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 2 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 1 34 26 31 2 35 26 32 1 36 28 33 1 37 30 33 1 38 31 34 1 39 32 35 2 40 34 36 2 41 34 37 1 42 35 36 1 43 36 38 1 44 37 39 1 45 38 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 8 45 1 51 9 46 1 52 9 47 1 53 10 48 1 54 10 49 1 55 11 50 1 56 11 51 1 57 12 52 1 58 12 53 1 59 23 54 1 60 24 55 1 61 25 56 1 62 25 57 1 63 27 58 1 64 28 59 1 65 28 60 1 66 29 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 31 66 1 72 32 67 1 73 35 68 1 74 37 69 1 75 37 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 @SUBSTRUCTURE 1 noname 1