@MOLECULE 116189 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.6404 0.7448 -1.5870 Cl 1 noname -0.0713 2 C1 1.3882 0.8783 -0.4644 C.2 1 noname 0.0351 3 C2 1.2565 2.0073 0.4106 C.2 1 noname 0.0289 4 C3 0.3885 -0.1182 -0.3172 C.2 1 noname 0.0134 5 C4 2.1469 3.1310 0.2540 C.2 1 noname 0.0264 6 C5 0.2701 2.2019 1.4339 C.2 1 noname -0.0009 7 C6 -0.6482 0.0317 0.6648 C.2 1 noname -0.0048 8 O1 3.1486 3.2329 0.9947 O.2 1 noname -0.2927 9 N1 1.8861 4.1768 -0.7850 N.3 1 noname -0.0626 10 C7 -0.7031 1.1790 1.5283 C.2 1 noname -0.0162 11 C8 -1.6595 -0.9802 0.8020 C.2 1 noname 0.0475 12 C9 2.7499 5.3933 -0.5908 C.3 1 noname 0.0274 13 C10 0.4359 4.4090 -1.1700 C.3 1 noname 0.0192 14 N2 -2.8695 -0.5265 1.2893 N.2 1 noname -0.2227 15 C11 -1.5360 -2.3826 0.5216 C.2 1 noname 0.0402 16 C12 2.0556 6.4954 0.2687 C.3 1 noname 0.0138 17 C13 4.2429 5.2840 -0.1564 C.3 1 noname -0.0478 18 C14 -0.1758 5.7720 -0.7259 C.3 1 noname 0.0113 19 C15 -3.9349 -1.3169 1.5587 C.2 1 noname 0.0454 20 C16 -0.4887 -3.0357 0.0425 C.1 1 noname -0.0101 21 C17 -2.6533 -3.1973 0.8108 C.2 1 noname 0.0369 22 N3 0.5675 6.3719 0.4116 N.3 1 noname -0.3034 23 N4 -3.7931 -2.6444 1.3164 N.2 1 noname -0.2313 24 C18 0.4455 -3.6596 -0.3972 C.1 1 noname -0.0269 25 C19 -2.5878 -4.6355 0.5678 C.3 1 noname 0.0467 26 C20 -0.0018 7.6803 0.7299 C.3 1 noname -0.0132 27 C21 1.4787 -4.3369 -0.8827 C.2 1 noname -0.0258 28 C22 -2.8126 -5.3856 1.8822 C.3 1 noname -0.0597 29 C23 2.6282 -3.6482 -1.3741 C.2 1 noname 0.0129 30 C24 1.4947 -5.7705 -0.9338 C.2 1 noname -0.0243 31 N5 3.6776 -4.3922 -1.8647 N.2 1 noname -0.2633 32 C25 2.5881 -6.5287 -1.4444 C.2 1 noname -0.0315 33 C26 3.6922 -5.7711 -1.9133 C.2 1 noname 0.0173 34 N6 4.7640 -6.4033 -2.4104 N.3 1 noname -0.1209 35 H1 0.4171 -0.9990 -0.9586 H 1 noname 0.0645 36 H2 0.2609 3.0684 2.0950 H 1 noname 0.0631 37 H3 -1.4975 1.2752 2.2685 H 1 noname 0.0629 38 H4 2.8130 5.6102 -1.6571 H 1 noname 0.0482 39 H5 0.4346 4.4217 -2.2599 H 1 noname 0.0449 40 H6 -0.1221 3.6418 -0.6332 H 1 noname 0.0449 41 H7 2.4396 6.3775 1.2820 H 1 noname 0.0446 42 H8 2.2034 7.4346 -0.2643 H 1 noname 0.0446 43 H9 4.3053 5.2794 0.9318 H 1 noname 0.0247 44 H10 4.6687 4.3604 -0.5486 H 1 noname 0.0247 45 H11 4.7987 6.1356 -0.5486 H 1 noname 0.0247 46 H12 -0.0447 6.4675 -1.5549 H 1 noname 0.0443 47 H13 -1.1743 5.5650 -0.3408 H 1 noname 0.0443 48 H14 -4.8636 -0.9037 1.9523 H 1 noname 0.1061 49 H15 -3.4252 -4.8667 -0.0906 H 1 noname 0.0329 50 H16 -1.5672 -4.8385 0.2433 H 1 noname 0.0329 51 H17 -0.0540 7.8003 1.8121 H 1 noname 0.0394 52 H18 0.6282 8.4632 0.3076 H 1 noname 0.0394 53 H19 -1.0040 7.7530 0.3076 H 1 noname 0.0394 54 H20 -2.7811 -6.4594 1.6977 H 1 noname 0.0234 55 H21 -2.0313 -5.1159 2.5927 H 1 noname 0.0234 56 H22 -3.7857 -5.1159 2.2926 H 1 noname 0.0234 57 H23 2.7043 -2.5609 -1.3748 H 1 noname 0.0853 58 H24 0.6261 -6.3149 -0.5634 H 1 noname 0.0637 59 H25 2.5806 -7.6183 -1.4744 H 1 noname 0.0656 60 H26 4.7235 -7.3950 -2.5978 H 1 noname 0.1257 61 H27 5.6123 -5.8882 -2.5978 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 2 22 16 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 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1