@MOLECULE 115934 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1655 -1.8239 3.2616 Cl 1 noname -0.0713 2 C1 1.6815 -1.0216 3.2587 C.2 1 noname 0.0351 3 C2 1.3463 -0.0802 4.2712 C.2 1 noname 0.0289 4 C3 0.7179 -1.2572 2.2488 C.2 1 noname 0.0134 5 C4 2.3577 0.1342 5.3118 C.2 1 noname 0.0256 6 C5 0.0972 0.6109 4.3373 C.2 1 noname -0.0010 7 C6 -0.5434 -0.5696 2.2469 C.2 1 noname -0.0049 8 O1 2.7871 -0.8302 5.9811 O.2 1 noname -0.2929 9 N1 2.8713 1.5167 5.5656 N.3 1 noname -0.0652 10 C7 -0.8431 0.3747 3.3052 C.2 1 noname -0.0162 11 C8 -1.5197 -0.8371 1.2020 C.2 1 noname 0.0475 12 C9 3.6547 1.4786 6.8080 C.3 1 noname 0.0218 13 C10 1.9028 2.5848 5.9213 C.3 1 noname 0.0077 14 N2 -2.6647 -0.0754 1.2685 N.2 1 noname -0.2227 15 C11 -1.4044 -1.8101 0.1403 C.2 1 noname 0.0402 16 C12 2.6825 1.6678 7.9904 C.3 1 noname 0.0235 17 C13 1.5292 2.4835 7.4073 C.3 1 noname -0.0229 18 C14 -3.7116 -0.1735 0.4033 C.2 1 noname 0.0454 19 C15 -0.4261 -2.6614 -0.1466 C.1 1 noname -0.0101 20 C16 -2.4957 -1.8932 -0.7411 C.2 1 noname 0.0369 21 N3 2.1771 0.3589 8.4156 N.3 1 noname -0.3050 22 N4 -3.5885 -1.0982 -0.5914 N.2 1 noname -0.2313 23 C17 0.4317 -3.4545 -0.4517 C.1 1 noname -0.0269 24 C18 -2.4552 -2.8531 -1.8404 C.3 1 noname 0.0467 25 C19 1.2548 0.5332 9.5365 C.3 1 noname -0.0133 26 C20 3.2966 -0.4839 8.8322 C.3 1 noname -0.0133 27 C21 1.3871 -4.3229 -0.7760 C.2 1 noname -0.0258 28 C22 -3.6216 -3.8338 -1.7044 C.3 1 noname -0.0597 29 C23 2.6469 -4.2807 -0.1000 C.2 1 noname 0.0129 30 C24 1.1864 -5.3127 -1.7946 C.2 1 noname -0.0243 31 N5 3.6054 -5.2054 -0.4727 N.2 1 noname -0.2633 32 C25 2.1901 -6.2574 -2.1629 C.2 1 noname -0.0315 33 C26 3.4196 -6.1599 -1.4513 C.2 1 noname 0.0173 34 N6 4.4143 -7.0110 -1.7374 N.3 1 noname -0.1209 35 H1 0.9500 -1.9764 1.4633 H 1 noname 0.0645 36 H2 -0.1318 1.2985 5.1515 H 1 noname 0.0631 37 H3 -1.7895 0.9150 3.3252 H 1 noname 0.0629 38 H4 4.0722 0.4740 6.8752 H 1 noname 0.0452 39 H5 4.3176 2.3434 6.7778 H 1 noname 0.0452 40 H6 2.4309 3.5285 5.7847 H 1 noname 0.0436 41 H7 1.0002 2.3772 5.3465 H 1 noname 0.0436 42 H8 3.1350 2.1178 8.8741 H 1 noname 0.0480 43 H9 1.5696 3.4838 7.8384 H 1 noname 0.0296 44 H10 0.6185 1.8905 7.4907 H 1 noname 0.0296 45 H11 -4.5981 0.4530 0.5015 H 1 noname 0.1061 46 H12 -2.6160 -2.2743 -2.7499 H 1 noname 0.0329 47 H13 -1.5326 -3.4189 -1.7105 H 1 noname 0.0329 48 H14 0.9477 -0.4438 9.9097 H 1 noname 0.0394 49 H15 1.7518 1.0867 10.3332 H 1 noname 0.0394 50 H16 0.3772 1.0867 9.2023 H 1 noname 0.0394 51 H17 3.3409 -0.5172 9.9208 H 1 noname 0.0394 52 H18 3.1566 -1.4925 8.4432 H 1 noname 0.0394 53 H19 4.2271 -0.0704 8.4432 H 1 noname 0.0394 54 H20 -3.8287 -4.0079 -0.6486 H 1 noname 0.0234 55 H21 -4.5063 -3.4148 -2.1839 H 1 noname 0.0234 56 H22 -3.3609 -4.7773 -2.1839 H 1 noname 0.0234 57 H23 2.8721 -3.5577 0.6840 H 1 noname 0.0853 58 H24 0.2278 -5.3486 -2.3123 H 1 noname 0.0637 59 H25 2.0279 -7.0058 -2.9386 H 1 noname 0.0656 60 H26 4.2206 -7.9963 -1.8452 H 1 noname 0.1257 61 H27 5.3578 -6.6670 -1.8452 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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 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 12 39 1 43 13 40 1 44 13 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 24 46 1 50 24 47 1 51 25 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