@MOLECULE 115875 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4058 0.5210 5.3786 Cl 1 noname -0.0713 2 C1 4.5503 1.7154 4.1961 C.2 1 noname 0.0351 3 C2 3.7942 1.6581 2.9889 C.2 1 noname 0.0289 4 C3 5.4338 2.8224 4.3647 C.2 1 noname 0.0134 5 C4 2.9819 0.4298 2.7545 C.2 1 noname 0.0253 6 C5 3.8460 2.6984 2.0020 C.2 1 noname -0.0010 7 C6 5.5634 3.8612 3.3702 C.2 1 noname -0.0049 8 O1 2.9913 -0.5125 3.5758 O.2 1 noname -0.2930 9 N1 2.1639 0.3565 1.5227 N.3 1 noname -0.0661 10 C7 4.7332 3.7821 2.1992 C.2 1 noname -0.0162 11 C8 6.4576 5.0252 3.4460 C.2 1 noname 0.0475 12 C9 3.0049 -0.0078 0.3473 C.3 1 noname 0.0112 13 C10 1.0358 -0.5887 1.7214 C.3 1 noname 0.0112 14 N2 6.5489 5.8875 2.3658 N.2 1 noname -0.2227 15 C11 7.2491 5.3581 4.6011 C.2 1 noname 0.0402 16 C12 2.1847 0.0060 -0.9661 C.3 1 noname 0.0147 17 C13 0.0039 -0.3130 0.5958 C.3 1 noname 0.0147 18 C14 7.3048 7.0218 2.3213 C.2 1 noname 0.0454 19 C15 7.2731 4.6320 5.6852 C.1 1 noname -0.0101 20 C16 8.0320 6.5390 4.5544 C.2 1 noname 0.0369 21 C17 0.6251 -0.1723 -0.8443 C.3 1 noname 0.1705 22 N3 8.0303 7.3191 3.4332 N.2 1 noname -0.2313 23 C18 7.2499 3.9238 6.6366 C.1 1 noname -0.0269 24 C19 8.8418 6.9222 5.7072 C.3 1 noname 0.0467 25 O2 0.2776 -1.4027 -1.5474 O.3 1 noname -0.3496 26 O3 0.1036 1.0596 -1.4359 O.3 1 noname -0.3496 27 C20 7.2235 3.1740 7.6688 C.2 1 noname -0.0258 28 C21 10.3145 6.9855 5.2976 C.3 1 noname -0.0597 29 C22 0.0977 -1.2669 -2.9802 C.3 1 noname 0.0523 30 C23 -1.0842 0.9017 -2.2490 C.3 1 noname 0.0523 31 C24 5.9957 2.9622 8.3644 C.2 1 noname 0.0129 32 C25 8.4386 2.5648 8.1241 C.2 1 noname -0.0243 33 C26 -0.9281 -0.1702 -3.3571 C.3 1 noname -0.0057 34 N4 6.0342 2.1532 9.4819 N.2 1 noname -0.2633 35 C27 8.4458 1.7304 9.2872 C.2 1 noname -0.0315 36 C28 7.1949 1.5480 9.9493 C.2 1 noname 0.0173 37 N5 7.1381 0.7776 11.0441 N.3 1 noname -0.1209 38 H1 6.0260 2.8760 5.2782 H 1 noname 0.0645 39 H2 3.2179 2.6659 1.1117 H 1 noname 0.0631 40 H3 4.7777 4.5640 1.4412 H 1 noname 0.0629 41 H4 3.7521 0.7815 0.2649 H 1 noname 0.0437 42 H5 3.3170 -1.0382 0.5176 H 1 noname 0.0437 43 H6 1.4394 -1.5898 1.5700 H 1 noname 0.0437 44 H7 0.5741 -0.3253 2.6730 H 1 noname 0.0437 45 H8 2.3313 1.0060 -1.3742 H 1 noname 0.0335 46 H9 2.5338 -0.8653 -1.5203 H 1 noname 0.0335 47 H10 -0.6313 -1.1982 0.5628 H 1 noname 0.0335 48 H11 -0.4284 0.6594 0.8318 H 1 noname 0.0335 49 H12 7.3279 7.6607 1.4385 H 1 noname 0.1061 50 H13 8.5295 7.9329 5.9702 H 1 noname 0.0329 51 H14 8.7356 6.1135 6.4303 H 1 noname 0.0329 52 H15 10.9392 7.0123 6.1904 H 1 noname 0.0234 53 H16 10.5650 6.1054 4.7052 H 1 noname 0.0234 54 H17 10.4887 7.8837 4.7052 H 1 noname 0.0234 55 H18 1.0691 -0.9428 -3.3535 H 1 noname 0.0568 56 H19 -0.3183 -2.2221 -3.3005 H 1 noname 0.0568 57 H20 -1.8466 0.5427 -1.5576 H 1 noname 0.0568 58 H21 -1.2087 1.8639 -2.7459 H 1 noname 0.0568 59 H22 5.0518 3.4075 8.0499 H 1 noname 0.0853 60 H23 9.3672 2.7378 7.5801 H 1 noname 0.0637 61 H24 -0.5139 0.3468 -4.2227 H 1 noname 0.0313 62 H25 -1.8931 -0.6715 -3.4320 H 1 noname 0.0313 63 H26 9.3582 1.2576 9.6505 H 1 noname 0.0656 64 H27 7.9902 0.4872 11.5021 H 1 noname 0.1257 65 H28 6.2431 0.4872 11.4115 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 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 24 50 1 55 24 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1