@MOLECULE 50032745 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6719 3.8678 -0.1720 Cl 1 noname -0.0750 2 C1 7.7284 2.1920 -0.3572 C.2 1 noname 0.0109 3 C2 6.5529 1.4504 -0.3369 C.2 1 noname 0.0100 4 C3 8.9505 1.5527 -0.5302 C.2 1 noname -0.0216 5 N1 5.3748 2.0667 -0.1701 N.3 1 noname -0.1180 6 C4 6.5995 0.0696 -0.4895 C.2 1 noname -0.0263 7 C5 8.9971 0.1719 -0.6828 C.2 1 noname -0.0525 8 C6 4.2416 1.3518 -0.1505 C.2 1 noname 0.1227 9 C7 7.8216 -0.5697 -0.6624 C.2 1 noname -0.0521 10 O1 4.2835 0.1101 -0.2878 O.2 1 noname -0.2540 11 N2 2.9888 2.0071 0.0268 N.3 1 noname -0.1112 12 C8 1.7561 1.4145 0.0680 C.2 1 noname 0.0349 13 C9 0.5330 2.0726 0.0108 C.2 1 noname 0.0472 14 C10 1.4111 0.0585 0.1241 C.2 1 noname -0.0446 15 N3 -0.4267 1.1167 -0.0001 N.2 1 noname -0.2784 16 N4 0.0687 -0.0929 0.0493 N.3 1 noname -0.0030 17 C11 -0.6574 -1.2980 0.0127 C.2 1 noname 0.0011 18 C12 -2.0762 -1.2524 -0.1221 C.2 1 noname 0.0006 19 C13 -0.0360 -2.6041 0.1043 C.2 1 noname -0.0248 20 C14 -2.8423 -2.4562 -0.1377 C.2 1 noname -0.0081 21 C15 -0.7858 -3.8234 0.1065 C.2 1 noname -0.0430 22 C16 -4.2932 -2.4486 -0.4036 C.2 1 noname 0.0857 23 C17 -2.2007 -3.7179 -0.0065 C.2 1 noname -0.0329 24 O2 -4.8025 -3.3250 -1.1350 O.2 1 noname -0.2774 25 N5 -5.1176 -1.4289 0.1824 N.3 1 noname -0.1370 26 C18 -6.4808 -1.3224 0.0500 C.2 1 noname -0.0058 27 C19 -7.0406 -0.1272 0.6161 C.2 1 noname -0.0108 28 C20 -7.3202 -2.3144 -0.5899 C.2 1 noname -0.0142 29 C21 -8.4566 0.0564 0.5408 C.2 1 noname 0.0052 30 C22 -8.7206 -2.0929 -0.6410 C.2 1 noname 0.0008 31 N6 -9.2047 -0.9307 -0.0757 N.2 1 noname -0.2654 32 C23 -9.0925 1.2473 1.0966 C.3 1 noname 0.0323 33 H1 9.8723 2.1342 -0.5461 H 1 noname 0.0638 34 H2 5.3409 3.0700 -0.0593 H 1 noname 0.1385 35 H3 5.6777 -0.5119 -0.4735 H 1 noname 0.0639 36 H4 9.9555 -0.3294 -0.8184 H 1 noname 0.0623 37 H5 7.8582 -1.6525 -0.7821 H 1 noname 0.0623 38 H6 2.9726 3.0110 0.1362 H 1 noname 0.1386 39 H7 0.3574 3.1479 -0.0202 H 1 noname 0.0874 40 H8 2.1038 -0.7781 0.2149 H 1 noname 0.0831 41 H9 -2.5791 -0.2897 -0.2139 H 1 noname 0.0651 42 H10 1.0495 -2.6729 0.1752 H 1 noname 0.0643 43 H11 -0.2983 -4.7946 0.1909 H 1 noname 0.0623 44 H12 -2.8065 -4.6239 0.0078 H 1 noname 0.0630 45 H13 -4.6927 -0.7088 0.7490 H 1 noname 0.1374 46 H14 -6.4069 0.6217 1.0911 H 1 noname 0.0658 47 H15 -6.9014 -3.2198 -1.0291 H 1 noname 0.0655 48 H16 -9.4091 -2.7998 -1.1041 H 1 noname 0.0839 49 H17 -9.0665 1.1986 2.1852 H 1 noname 0.0295 50 H18 -8.5578 2.1354 0.7598 H 1 noname 0.0295 51 H19 -10.1280 1.2970 0.7598 H 1 noname 0.0295 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 29 32 1 35 30 31 1 36 4 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 11 38 1 42 13 39 1 43 14 40 1 44 18 41 1 45 19 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 27 46 1 50 28 47 1 51 30 48 1 52 32 49 1 53 32 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1