@MOLECULE 50341072 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1654 5.3930 -3.8218 O.3 1 noname -0.2855 2 C1 0.2371 4.6704 -2.7548 C.2 1 noname -0.0033 3 C2 0.0038 3.3007 -2.7150 C.2 1 noname -0.0286 4 C3 0.8848 5.2962 -1.6960 C.2 1 noname -0.0528 5 C4 0.4182 2.5568 -1.6164 C.2 1 noname -0.0217 6 C5 1.2992 4.5522 -0.5974 C.2 1 noname -0.0534 7 N1 0.1933 1.2363 -1.5781 N.3 1 noname 0.0147 8 C6 1.0659 3.1825 -0.5576 C.2 1 noname -0.0679 9 C7 0.6756 0.7341 -0.4332 C.2 1 noname 0.0107 10 N2 1.9704 0.7979 -0.0549 N.2 1 noname -0.2338 11 N3 -0.0687 0.0962 0.4972 N.3 1 noname -0.0012 12 C8 2.0589 0.1840 1.1414 C.2 1 noname 0.0067 13 C9 -1.3799 -0.1707 0.4254 C.2 1 noname 0.1093 14 C10 0.7596 -0.2196 1.5093 C.2 1 noname -0.0681 15 C11 3.1912 -0.0280 1.9846 C.2 1 noname -0.0099 16 N4 -1.9588 -0.3699 -0.7666 N.2 1 noname -0.2039 17 N5 -2.1122 -0.2383 1.5456 N.2 1 noname -0.2290 18 C12 0.4814 -0.8169 2.7793 C.2 1 noname -0.0358 19 C13 2.9347 -0.6586 3.2372 C.2 1 noname -0.0437 20 C14 -3.2700 -0.6367 -0.8384 C.2 1 noname 0.0992 21 C15 -3.4234 -0.5051 1.4738 C.2 1 noname 0.0665 22 C16 1.6023 -1.0273 3.6349 C.2 1 noname -0.0472 23 N6 -4.0023 -0.7043 0.2818 N.2 1 noname -0.2367 24 N7 -3.8489 -0.8359 -2.0303 N.3 1 noname -0.0687 25 C17 -4.3116 0.3948 -2.5396 C.3 1 noname -0.0086 26 H1 -0.4318 4.7997 -4.5280 H 1 noname 0.2181 27 H2 -0.5041 2.8100 -3.5453 H 1 noname 0.0666 28 H3 1.0678 6.3703 -1.7272 H 1 noname 0.0650 29 H4 1.8071 5.0429 0.2328 H 1 noname 0.0624 30 H5 -0.2684 0.7022 -2.3003 H 1 noname 0.1370 31 H6 1.3909 2.5991 0.3038 H 1 noname 0.0639 32 H7 4.1956 0.2747 1.6887 H 1 noname 0.0645 33 H8 -0.5288 -1.0962 3.0787 H 1 noname 0.0643 34 H9 3.7730 -0.8628 3.9032 H 1 noname 0.0623 35 H10 -4.0190 -0.5601 2.3850 H 1 noname 0.1064 36 H11 1.4373 -1.4791 4.6129 H 1 noname 0.0623 37 H12 -3.9228 -1.7449 -2.4643 H 1 noname 0.1308 38 H13 -4.5615 1.0594 -1.7126 H 1 noname 0.0396 39 H14 -3.5325 0.8514 -3.1500 H 1 noname 0.0396 40 H15 -5.1986 0.2250 -3.1500 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 24 25 1 29 1 26 1 30 3 27 1 31 4 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1