@MOLECULE 115876 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3225 -1.2605 2.9539 Cl 1 noname -0.0713 2 C1 1.7494 -0.6737 3.1186 C.2 1 noname 0.0350 3 C2 1.3718 0.1048 4.2485 C.2 1 noname 0.0289 4 C3 0.7632 -0.9412 2.1353 C.2 1 noname 0.0134 5 C4 2.4510 0.3776 5.2156 C.2 1 noname 0.0252 6 C5 0.0425 0.5965 4.4629 C.2 1 noname -0.0010 7 C6 -0.5758 -0.4516 2.2805 C.2 1 noname -0.0049 8 O1 2.7677 -0.5032 6.0441 O.2 1 noname -0.2930 9 N1 3.1758 1.6892 5.2254 N.3 1 noname -0.0663 10 C7 -0.9351 0.3207 3.4602 C.2 1 noname -0.0162 11 C8 -1.5411 -0.7095 1.2299 C.2 1 noname 0.0475 12 C9 3.4445 2.1247 6.6290 C.3 1 noname 0.0065 13 C10 2.7403 2.8214 4.3368 C.3 1 noname 0.0065 14 N2 -2.5142 0.2512 1.1003 N.2 1 noname -0.2227 15 C11 -1.5632 -1.8403 0.3308 C.2 1 noname 0.0402 16 C12 2.1736 2.7235 7.3107 C.3 1 noname -0.0343 17 C13 1.4899 3.5933 4.8641 C.3 1 noname -0.0343 18 C14 -3.5255 0.2029 0.1846 C.2 1 noname 0.0454 19 C15 -0.7319 -2.8705 0.2654 C.1 1 noname -0.0101 20 C16 -2.6160 -1.8699 -0.5999 C.2 1 noname 0.0369 21 C17 1.5084 3.8115 6.4118 C.3 1 noname -0.0105 22 N3 -3.5465 -0.8776 -0.6481 N.2 1 noname -0.2313 23 C18 0.0037 -3.8228 0.1733 C.1 1 noname -0.0269 24 C19 -2.7134 -2.9876 -1.5341 C.3 1 noname 0.0467 25 C20 0.0857 4.0812 6.9059 C.3 1 noname 0.0622 26 C21 0.8236 -4.8674 0.0861 C.2 1 noname -0.0258 27 C22 -4.0472 -3.7086 -1.3293 C.3 1 noname -0.0597 28 O2 0.1300 4.5394 8.2492 O.3 1 noname -0.3900 29 C23 -0.7324 2.7903 6.8340 C.3 1 noname -0.0361 30 C24 -0.5666 5.1481 6.0243 C.3 1 noname -0.0361 31 C25 2.0382 -4.8875 0.8401 C.2 1 noname 0.0129 32 C26 0.5165 -5.9906 -0.7530 C.2 1 noname -0.0243 33 N4 2.8517 -5.9972 0.7146 N.2 1 noname -0.2633 34 C27 1.3716 -7.1259 -0.8670 C.2 1 noname -0.0315 35 C28 2.5631 -7.0818 -0.0908 C.2 1 noname 0.0173 36 N5 3.4206 -8.1103 -0.1420 N.3 1 noname -0.1209 37 H1 1.0370 -1.5290 1.2592 H 1 noname 0.0645 38 H2 -0.2164 1.1612 5.3585 H 1 noname 0.0631 39 H3 -1.9490 0.6974 3.5945 H 1 noname 0.0629 40 H4 3.6984 1.2139 7.1712 H 1 noname 0.0435 41 H5 4.1730 2.9314 6.5473 H 1 noname 0.0435 42 H6 3.5699 3.5283 4.3502 H 1 noname 0.0435 43 H7 2.4418 2.3493 3.4008 H 1 noname 0.0435 44 H8 1.4541 1.9086 7.3904 H 1 noname 0.0283 45 H9 2.5185 3.2357 8.2089 H 1 noname 0.0283 46 H10 1.5421 4.5873 4.4199 H 1 noname 0.0283 47 H11 0.6335 2.9502 4.6616 H 1 noname 0.0283 48 H12 -4.2788 0.9881 0.1214 H 1 noname 0.1061 49 H13 2.1570 4.6779 6.5411 H 1 noname 0.0333 50 H14 -2.7278 -2.5454 -2.5302 H 1 noname 0.0329 51 H15 -1.9188 -3.6802 -1.2567 H 1 noname 0.0329 52 H16 -4.2430 -3.8145 -0.2622 H 1 noname 0.0234 53 H17 -4.8477 -3.1297 -1.7899 H 1 noname 0.0234 54 H18 -4.0013 -4.6955 -1.7899 H 1 noname 0.0234 55 H19 0.1496 3.7860 8.8438 H 1 noname 0.2108 56 H20 -0.9525 2.4430 7.8435 H 1 noname 0.0259 57 H21 -1.6655 2.9805 6.3037 H 1 noname 0.0259 58 H22 -0.1621 2.0277 6.3037 H 1 noname 0.0259 59 H23 -1.0304 5.9066 6.6550 H 1 noname 0.0259 60 H24 0.1922 5.6132 5.3950 H 1 noname 0.0259 61 H25 -1.3264 4.6847 5.3950 H 1 noname 0.0259 62 H26 2.3385 -4.0722 1.4983 H 1 noname 0.0853 63 H27 -0.4083 -5.9810 -1.3300 H 1 noname 0.0637 64 H28 1.1295 -7.9742 -1.5073 H 1 noname 0.0656 65 H29 3.0718 -9.0580 -0.1613 H 1 noname 0.1257 66 H30 4.4155 -7.9378 -0.1613 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 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 25 30 1 33 26 31 2 34 26 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 21 49 1 53 24 50 1 54 24 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 34 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1