@MOLECULE 92526 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6517 3.5640 0.1348 Cl 1 noname -0.0750 2 C1 7.6343 1.9773 -0.4381 C.2 1 noname 0.0109 3 C2 6.4324 1.2852 -0.5312 C.2 1 noname 0.0100 4 C3 8.8217 1.3622 -0.8171 C.2 1 noname -0.0216 5 N1 5.2877 1.8783 -0.1658 N.3 1 noname -0.1180 6 C4 6.4181 -0.0221 -1.0032 C.2 1 noname -0.0263 7 C5 8.8073 0.0549 -1.2892 C.2 1 noname -0.0525 8 C6 4.1291 1.2110 -0.2555 C.2 1 noname 0.1227 9 C7 7.6055 -0.6373 -1.3822 C.2 1 noname -0.0521 10 O1 4.1162 0.0354 -0.6800 O.2 1 noname -0.2540 11 N2 2.9103 1.8424 0.1335 N.3 1 noname -0.1112 12 C8 1.6454 1.3451 0.1194 C.2 1 noname 0.0349 13 C9 0.4610 2.0770 0.0046 C.2 1 noname 0.0472 14 C10 1.3042 0.0086 0.1475 C.2 1 noname -0.0446 15 N3 -0.5186 1.1527 -0.0653 N.2 1 noname -0.2784 16 N4 -0.0251 -0.0676 0.0203 N.3 1 noname -0.0030 17 C11 -0.7028 -1.2701 -0.0055 C.2 1 noname 0.0011 18 C12 -2.1049 -1.1741 -0.1388 C.2 1 noname 0.0007 19 C13 -0.1130 -2.5969 0.0952 C.2 1 noname -0.0247 20 C14 -2.8407 -2.3779 -0.1360 C.2 1 noname -0.0081 21 C15 -0.8406 -3.8141 0.0763 C.2 1 noname -0.0430 22 C16 -4.2371 -2.3760 -0.3093 C.2 1 noname 0.0864 23 C17 -2.2403 -3.6646 -0.0397 C.2 1 noname -0.0328 24 O2 -4.8085 -3.3040 -0.9216 O.2 1 noname -0.2773 25 N5 -4.9807 -1.2921 0.2297 N.3 1 noname -0.1321 26 C18 -6.3233 -1.2209 0.0971 C.2 1 noname 0.0095 27 C19 -6.9802 -0.0835 0.6297 C.2 1 noname 0.0094 28 C20 -7.1354 -2.2356 -0.5388 C.2 1 noname -0.0238 29 N6 -8.3506 -0.0486 0.4983 N.2 1 noname -0.2503 30 C21 -8.5401 -2.1922 -0.6691 C.2 1 noname -0.0179 31 C22 -9.1101 -1.0305 -0.1085 C.2 1 noname -0.0125 32 C23 -9.3219 -3.2413 -1.3171 C.3 1 noname 0.0080 33 H1 9.7642 1.9049 -0.7441 H 1 noname 0.0638 34 H2 5.2982 2.8282 0.1772 H 1 noname 0.1385 35 H3 5.4756 -0.5648 -1.0762 H 1 noname 0.0639 36 H4 9.7385 -0.4275 -1.5864 H 1 noname 0.0623 37 H5 7.5942 -1.6624 -1.7524 H 1 noname 0.0623 38 H6 2.9491 2.7929 0.4730 H 1 noname 0.1386 39 H7 0.3273 3.1583 -0.0248 H 1 noname 0.0874 40 H8 1.9736 -0.8452 0.2527 H 1 noname 0.0831 41 H9 -2.6001 -0.2083 -0.2399 H 1 noname 0.0651 42 H10 0.9688 -2.6870 0.1935 H 1 noname 0.0643 43 H11 -0.3605 -4.7902 0.1456 H 1 noname 0.0623 44 H12 -2.8670 -4.5563 -0.0551 H 1 noname 0.0630 45 H13 -4.5341 -0.5371 0.7303 H 1 noname 0.1375 46 H14 -6.4516 0.7331 1.1215 H 1 noname 0.0856 47 H15 -6.6438 -3.1133 -0.9583 H 1 noname 0.0643 48 H16 -10.1897 -0.8846 -0.1461 H 1 noname 0.0842 49 H17 -9.7890 -3.8681 -0.5575 H 1 noname 0.0280 50 H18 -10.0938 -2.7877 -1.9388 H 1 noname 0.0280 51 H19 -8.6666 -3.8513 -1.9388 H 1 noname 0.0280 @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 30 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 31 48 1 52 32 49 1 53 32 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1