@MOLECULE 50327432 64 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.5250 15.6603 3.5390 Cl 1 noname -0.0405 2 C1 6.1338 14.3153 2.5988 C.2 1 noname 0.0516 3 N1 6.4678 14.2430 1.2611 N.2 1 noname -0.2255 4 C2 5.4450 13.2010 3.1418 C.2 1 noname 0.0294 5 C3 6.2423 13.2501 0.3369 C.2 1 noname 0.0125 6 C4 5.1646 12.1174 2.2588 C.2 1 noname 0.0075 7 C5 5.5560 12.1272 0.8540 C.2 1 noname -0.0016 8 N2 4.5039 11.1065 2.8934 N.3 1 noname -0.1217 9 C6 4.1757 9.9295 2.1808 C.2 1 noname 0.1204 10 O1 4.5388 9.8855 0.9855 O.2 1 noname -0.2544 11 N3 3.4920 8.8115 2.6620 N.3 1 noname -0.1234 12 C7 3.1786 7.8321 1.7785 C.2 1 noname -0.0025 13 C8 3.1387 6.5616 2.4232 C.2 1 noname -0.0216 14 C9 2.9366 8.0110 0.3561 C.2 1 noname -0.0216 15 C10 2.8536 5.4349 1.6310 C.2 1 noname -0.0110 16 C11 2.6667 6.8813 -0.4310 C.2 1 noname -0.0110 17 C12 2.6234 5.6020 0.2106 C.2 1 noname -0.0178 18 C13 2.3344 4.4631 -0.6008 C.2 1 noname 0.0803 19 N4 2.0895 4.6235 -1.9435 N.2 1 noname -0.2422 20 N5 2.2636 3.2002 -0.0744 N.2 1 noname -0.2420 21 C14 1.8461 3.5724 -2.7665 C.2 1 noname 0.0971 22 C15 2.0033 2.1282 -0.8774 C.2 1 noname 0.0973 23 N6 1.8422 2.3746 -2.1810 N.2 1 noname -0.2290 24 N7 1.5297 3.5576 -4.0942 N.3 1 noname -0.0538 25 N8 1.6273 0.8319 -0.6044 N.3 1 noname -0.0496 26 C16 0.4303 4.3753 -4.5684 C.3 1 noname 0.0296 27 C17 2.1922 2.5869 -4.9522 C.3 1 noname 0.0296 28 C18 0.3898 0.5577 0.0724 C.3 1 noname 0.0412 29 C19 1.9846 -0.3048 -1.4386 C.3 1 noname 0.0412 30 C20 -0.4149 3.6588 -5.6720 C.3 1 noname 0.0600 31 C21 1.1032 1.6085 -5.4774 C.3 1 noname 0.0600 32 C22 0.5638 -0.6659 1.0505 C.3 1 noname 0.0628 33 C23 -0.4240 0.1789 -1.1971 C.3 1 noname -0.0332 34 C24 2.2814 -1.5614 -0.5462 C.3 1 noname 0.0628 35 C25 0.6243 -0.4322 -2.1825 C.3 1 noname -0.0332 36 O2 -0.1906 2.2168 -5.7934 O.3 1 noname -0.3786 37 O3 1.1427 -1.8197 0.3440 O.3 1 noname -0.3780 38 H1 5.1450 13.1785 4.1895 H 1 noname 0.0671 39 H2 6.5730 13.3433 -0.6975 H 1 noname 0.0840 40 H3 5.3349 11.2928 0.1885 H 1 noname 0.0655 41 H4 4.2636 11.2264 3.8670 H 1 noname 0.1385 42 H5 3.2287 8.7129 3.6321 H 1 noname 0.1385 43 H6 3.3211 6.4547 3.4925 H 1 noname 0.0639 44 H7 2.9574 8.9914 -0.1200 H 1 noname 0.0639 45 H8 2.8121 4.4551 2.1067 H 1 noname 0.0630 46 H9 2.4968 6.9934 -1.5018 H 1 noname 0.0630 47 H10 -0.2119 4.5077 -3.6977 H 1 noname 0.0459 48 H11 0.9074 5.2397 -5.0302 H 1 noname 0.0459 49 H12 2.5835 3.1499 -5.7995 H 1 noname 0.0459 50 H13 2.8717 2.0285 -4.3082 H 1 noname 0.0459 51 H14 0.0173 1.3854 0.6759 H 1 noname 0.0496 52 H15 2.8721 -0.1504 -2.0523 H 1 noname 0.0496 53 H16 -1.4597 3.7429 -5.3731 H 1 noname 0.0580 54 H17 -0.0882 4.0620 -6.6306 H 1 noname 0.0580 55 H18 1.4611 1.2267 -6.4336 H 1 noname 0.0580 56 H19 0.8838 0.9185 -4.6627 H 1 noname 0.0580 57 H20 1.3039 -0.3879 1.8009 H 1 noname 0.0583 58 H21 -0.4308 -0.9877 1.3591 H 1 noname 0.0583 59 H22 -1.1206 -0.6120 -0.9190 H 1 noname 0.0284 60 H23 -0.7969 1.1033 -1.6383 H 1 noname 0.0284 61 H24 2.3422 -2.4300 -1.2019 H 1 noname 0.0583 62 H25 3.1155 -1.3151 0.1109 H 1 noname 0.0583 63 H26 0.6672 0.2074 -3.0641 H 1 noname 0.0284 64 H27 0.4031 -1.4941 -2.2899 H 1 noname 0.0284 @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 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 24 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 33 35 1 42 34 37 1 43 4 38 1 44 5 39 1 45 7 40 1 46 8 41 1 47 11 42 1 48 13 43 1 49 14 44 1 50 15 45 1 51 16 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1