@MOLECULE 50309910 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4998 -3.9997 0.5578 Cl 1 noname -0.0662 2 C1 0.1058 -2.4609 0.2244 C.2 1 noname 0.0395 3 C2 1.4604 -2.1532 0.5219 C.2 1 noname 0.0693 4 C3 -0.7428 -1.4736 -0.3548 C.2 1 noname 0.0075 5 O1 2.2657 -3.1124 1.0259 O.3 1 noname -0.2600 6 C4 1.9790 -0.8509 0.2966 C.2 1 noname 0.0412 7 C5 -0.2036 -0.1857 -0.6468 C.2 1 noname -0.0167 8 C6 2.9014 -3.8042 -0.0389 C.3 1 noname 0.0424 9 N1 3.2632 -0.6315 0.6687 N.3 1 noname -0.1205 10 C7 1.1303 0.1297 -0.2956 C.2 1 noname -0.0516 11 C8 -0.6830 0.9712 -1.2883 C.2 1 noname -0.0230 12 C9 3.7744 0.6554 1.0221 C.2 1 noname 0.0943 13 N2 1.4433 1.4026 -0.6141 N.3 1 noname -0.0453 14 C10 0.3745 1.9258 -1.2211 C.2 1 noname 0.0189 15 C11 -1.9180 1.2392 -1.9365 C.2 1 noname -0.0256 16 O2 2.9942 1.6199 1.1757 O.2 1 noname -0.2753 17 C12 5.2198 0.8401 1.2042 C.2 1 noname 0.0120 18 C13 0.2405 3.2101 -1.8027 C.2 1 noname -0.0154 19 C14 -2.0202 2.5357 -2.5138 C.2 1 noname -0.0363 20 C15 5.5985 2.1698 1.5539 C.2 1 noname 0.0438 21 C16 6.2359 -0.1586 1.0923 C.2 1 noname 0.0027 22 N3 -0.9699 3.4307 -2.4238 N.2 1 noname -0.2632 23 N4 6.9213 2.4279 1.8046 N.2 1 noname -0.2516 24 C17 4.6004 3.2316 1.6429 C.3 1 noname 0.0414 25 C18 7.6032 0.1304 1.3561 C.2 1 noname -0.0247 26 C19 7.9191 1.4747 1.7310 C.2 1 noname 0.0130 27 H1 -1.7870 -1.6997 -0.5708 H 1 noname 0.0646 28 H2 2.8074 -4.8787 0.1186 H 1 noname 0.0535 29 H3 2.4283 -3.5325 -0.9825 H 1 noname 0.0535 30 H4 3.9566 -3.5325 -0.0699 H 1 noname 0.0535 31 H5 3.8556 -1.4495 0.6830 H 1 noname 0.1376 32 H6 2.3165 1.8763 -0.4318 H 1 noname 0.1529 33 H7 -2.7242 0.5073 -1.9869 H 1 noname 0.0645 34 H8 1.0154 3.9761 -1.7743 H 1 noname 0.0859 35 H9 -2.9234 2.8502 -3.0367 H 1 noname 0.0839 36 H10 5.9597 -1.1708 0.7970 H 1 noname 0.0631 37 H11 4.3949 3.4502 2.6907 H 1 noname 0.0296 38 H12 4.9790 4.1282 1.1521 H 1 noname 0.0296 39 H13 3.6821 2.9091 1.1521 H 1 noname 0.0296 40 H14 8.3704 -0.6396 1.2749 H 1 noname 0.0639 41 H15 8.9394 1.7785 1.9651 H 1 noname 0.0839 @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 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 14 1 19 14 18 1 20 15 19 2 21 17 20 2 22 17 21 1 23 18 22 2 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 2 28 23 26 2 29 25 26 1 30 4 27 1 31 8 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 13 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 24 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1