@MOLECULE DB01026 64 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8942 -7.3446 -12.2324 Cl 1 noname -0.0757 2 C1 4.6446 -6.9674 -11.1636 C.2 1 noname 0.0188 3 C2 4.3240 -5.5809 -10.9034 C.2 1 noname 0.0071 4 C3 3.9189 -8.0222 -10.5292 C.2 1 noname 0.0107 5 C4 3.2531 -5.2723 -9.9834 C.2 1 noname -0.0192 6 C5 5.1412 -4.4661 -11.5343 C.3 1 noname 0.2132 7 C6 2.8737 -7.6679 -9.6182 C.2 1 noname -0.0014 8 C7 2.5226 -6.3122 -9.3283 C.2 1 noname -0.0195 9 O1 6.4992 -4.5365 -11.0766 O.3 1 noname -0.3362 10 O2 4.6728 -3.1281 -11.2582 O.3 1 noname -0.3416 11 C8 5.2685 -4.5587 -13.0828 C.3 1 noname -0.0206 12 Cl2 2.0180 -8.9039 -8.8526 Cl 1 noname -0.0825 13 C9 6.6567 -3.4964 -10.1064 C.3 1 noname 0.1087 14 C10 5.5334 -2.5108 -10.3177 C.3 1 noname 0.0792 15 N1 4.1659 -4.2156 -13.9157 N.3 1 noname -0.0424 16 C11 6.3892 -3.8643 -8.6575 C.3 1 noname 0.0820 17 C12 4.1924 -4.4665 -15.2294 C.2 1 noname -0.0477 18 C13 3.0039 -3.6143 -13.6061 C.2 1 noname -0.0703 19 O3 7.0436 -5.0481 -8.2369 O.3 1 noname -0.2775 20 N2 3.0450 -4.0186 -15.7600 N.2 1 noname -0.2420 21 C14 2.2919 -3.4848 -14.7885 C.2 1 noname 0.0083 22 C15 6.7487 -5.5301 -7.0022 C.2 1 noname -0.0321 23 C16 7.6532 -6.5933 -6.7165 C.2 1 noname -0.0324 24 C17 5.7214 -5.1329 -6.0618 C.2 1 noname -0.0324 25 C18 7.5488 -7.2924 -5.5005 C.2 1 noname -0.0559 26 C19 5.6174 -5.8169 -4.8311 C.2 1 noname -0.0559 27 C20 6.5154 -6.9011 -4.5508 C.2 1 noname -0.0437 28 N3 6.3783 -7.6026 -3.3495 N.3 1 noname -0.1359 29 C21 5.0981 -8.2254 -2.9645 C.3 1 noname 0.0164 30 C22 7.5098 -7.7569 -2.4368 C.3 1 noname 0.0164 31 C23 5.2216 -9.5927 -2.1929 C.3 1 noname 0.0190 32 C24 7.7805 -9.2699 -2.1579 C.3 1 noname 0.0190 33 N4 6.5913 -10.1658 -2.2537 N.3 1 noname -0.0694 34 C25 6.7584 -11.4879 -2.3945 C.2 1 noname 0.0410 35 O4 7.9104 -11.9703 -2.4457 O.2 1 noname -0.2963 36 C26 5.5949 -12.3649 -2.4882 C.3 1 noname 0.0097 37 H1 4.1556 -9.0663 -10.7341 H 1 noname 0.0653 38 H2 2.9910 -4.2342 -9.7794 H 1 noname 0.0628 39 H3 1.7209 -6.0780 -8.6279 H 1 noname 0.0638 40 H4 6.0190 -3.8238 -13.3738 H 1 noname 0.0533 41 H5 5.4187 -5.6128 -13.3161 H 1 noname 0.0533 42 H6 7.6940 -3.2134 -10.2857 H 1 noname 0.0653 43 H7 5.9366 -1.6201 -10.7997 H 1 noname 0.0596 44 H8 4.9694 -2.4202 -9.3894 H 1 noname 0.0596 45 H9 6.8248 -3.0781 -8.0407 H 1 noname 0.0600 46 H10 5.3273 -4.0959 -8.5755 H 1 noname 0.0600 47 H11 5.0050 -4.9501 -15.7715 H 1 noname 0.1015 48 H12 2.7027 -3.2984 -12.6073 H 1 noname 0.0808 49 H13 1.3074 -3.0390 -14.9301 H 1 noname 0.0853 50 H14 8.4277 -6.8728 -7.4307 H 1 noname 0.0650 51 H15 5.0278 -4.3208 -6.2799 H 1 noname 0.0650 52 H16 8.2437 -8.1082 -5.3013 H 1 noname 0.0640 53 H17 4.8578 -5.5136 -4.1105 H 1 noname 0.0640 54 H18 4.6509 -7.5120 -2.2722 H 1 noname 0.0448 55 H19 4.6096 -8.4425 -3.9144 H 1 noname 0.0448 56 H20 8.3710 -7.3587 -2.9733 H 1 noname 0.0448 57 H21 7.1912 -7.2984 -1.5006 H 1 noname 0.0448 58 H22 5.0510 -9.3822 -1.1371 H 1 noname 0.0449 59 H23 4.5914 -10.3135 -2.7137 H 1 noname 0.0449 60 H24 8.4462 -9.6138 -2.9495 H 1 noname 0.0449 61 H25 8.0917 -9.3392 -1.1156 H 1 noname 0.0449 62 H26 5.2527 -12.6228 -1.4860 H 1 noname 0.0324 63 H27 4.7960 -11.8526 -3.0243 H 1 noname 0.0324 64 H28 5.8674 -13.2740 -3.0243 H 1 noname 0.0324 @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 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 9 13 1 14 10 14 1 15 11 15 1 16 13 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 4 37 1 42 5 38 1 43 8 39 1 44 11 40 1 45 11 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 18 48 1 53 21 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1