@MOLECULE 50211425 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5784 0.8683 1.4293 Cl 1 noname -0.0668 2 C1 2.3716 -0.7771 1.1198 C.2 1 noname 0.0205 3 C2 2.3311 -1.2635 -0.2213 C.2 1 noname 0.0592 4 C3 2.2356 -1.6973 2.1851 C.2 1 noname 0.0427 5 N1 2.1391 -2.5928 -0.4225 N.2 1 noname -0.2185 6 C4 2.4620 -0.4164 -1.3657 C.2 1 noname -0.0090 7 N2 2.0346 -3.0090 1.8971 N.2 1 noname -0.2315 8 C5 1.9674 -3.4598 0.6123 C.2 1 noname 0.0867 9 C6 2.5024 -0.8005 -2.7099 C.2 1 noname -0.0204 10 C7 2.5731 0.9797 -1.3797 C.2 1 noname -0.0782 11 N3 1.9225 -4.7795 0.4000 N.3 1 noname -0.0666 12 C8 2.6246 0.3859 -3.4603 C.2 1 noname -0.0818 13 C9 2.4734 -2.0823 -3.3492 C.2 1 noname -0.0361 14 N4 2.6655 1.4433 -2.6389 N.3 1 noname -0.0532 15 C10 2.9638 -5.2962 -0.3903 C.3 1 noname 0.0407 16 C11 2.7202 0.3900 -4.8826 C.2 1 noname -0.0432 17 C12 2.5831 -2.0985 -4.7686 C.2 1 noname -0.0534 18 C13 3.0098 -6.8060 -0.4620 C.3 1 noname 0.0242 19 C14 4.2797 -5.3696 0.3853 C.3 1 noname 0.0242 20 C15 2.7027 -0.8856 -5.5189 C.2 1 noname -0.0510 21 N5 4.2376 -6.8260 0.3375 N.3 1 noname -0.0608 22 C16 5.0153 -7.7994 0.8306 C.2 1 noname -0.0355 23 O1 6.0323 -7.5097 1.4972 O.2 1 noname -0.2920 24 N6 4.7028 -9.0835 0.6091 N.3 1 noname -0.0719 25 C17 5.5212 -10.1079 1.1279 C.3 1 noname 0.0011 26 C18 4.9454 -11.4695 0.7338 C.3 1 noname -0.0521 27 H1 2.2859 -1.3948 3.2311 H 1 noname 0.0857 28 H2 2.5863 1.6330 -0.5073 H 1 noname 0.0796 29 H3 1.1758 -5.3315 0.7974 H 1 noname 0.1316 30 H4 2.3721 -3.0062 -2.7798 H 1 noname 0.0629 31 H5 2.7503 2.4105 -2.9172 H 1 noname 0.1522 32 H6 2.7764 -4.6723 -1.2642 H 1 noname 0.0496 33 H7 2.8020 1.3161 -5.4516 H 1 noname 0.0642 34 H8 2.5754 -3.0558 -5.2897 H 1 noname 0.0622 35 H9 2.1870 -7.2473 0.1003 H 1 noname 0.0453 36 H10 3.2168 -7.1410 -1.4784 H 1 noname 0.0453 37 H11 5.1110 -4.9990 -0.2145 H 1 noname 0.0453 38 H12 4.1514 -5.0245 1.4112 H 1 noname 0.0453 39 H13 2.7828 -0.9347 -6.6048 H 1 noname 0.0623 40 H14 3.8730 -9.2742 0.0659 H 1 noname 0.1323 41 H15 6.4833 -9.9887 0.6297 H 1 noname 0.0430 42 H16 5.4529 -10.0108 2.2114 H 1 noname 0.0430 43 H17 4.7056 -12.0366 1.6332 H 1 noname 0.0243 44 H18 4.0405 -11.3243 0.1438 H 1 noname 0.0243 45 H19 5.6799 -12.0176 0.1438 H 1 noname 0.0243 @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 2 10 7 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 12 14 1 18 13 17 2 19 15 18 1 20 15 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 19 21 1 25 21 22 1 26 22 23 2 27 22 24 1 28 24 25 1 29 25 26 1 30 4 27 1 31 10 28 1 32 11 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1