@MOLECULE 91810594 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6442 -1.6293 3.4083 O.3 1 noname -0.2717 2 O2 -2.4800 -1.8741 -0.0396 O.3 1 noname -0.3892 3 N1 -0.2822 -3.0570 1.3097 N.3 1 noname -0.3118 4 C1 -1.6162 -3.0034 1.9057 C.3 1 noname 0.0239 5 C2 -2.3641 -1.7798 1.3725 C.3 1 noname 0.0904 6 C3 0.4325 -4.2263 1.8192 C.3 1 noname 0.0012 7 C4 -3.7601 -1.7236 1.9962 C.3 1 noname 0.0806 8 C5 1.8285 -4.2824 1.1956 C.3 1 noname -0.0500 9 C6 -0.3404 -5.4953 1.4546 C.3 1 noname -0.0500 10 C7 -4.8759 -1.5797 3.9586 C.2 1 noname 0.0052 11 C8 -5.5221 -2.7552 4.3231 C.2 1 noname -0.0226 12 C9 -4.8687 -4.0434 4.1108 C.3 1 noname -0.0074 13 C10 -5.4980 -0.3533 4.1607 C.2 1 noname -0.0290 14 C11 -6.7904 -2.7042 4.8897 C.2 1 noname -0.0463 15 C12 -6.7663 -0.3022 4.7273 C.2 1 noname -0.0517 16 C13 -7.4124 -1.4777 5.0918 C.2 1 noname -0.0709 17 C14 -4.1037 -4.3866 5.2693 C.2 1 noname -0.0926 18 C15 -2.7904 -4.5704 5.1685 C.2 1 noname -0.0973 19 H1 -1.8134 -0.8757 1.6323 H 1 noname 0.0638 20 H2 -2.1668 -3.9075 1.6459 H 1 noname 0.0455 21 H3 -1.5272 -2.9310 2.9896 H 1 noname 0.0455 22 H4 0.5215 -4.1539 2.9032 H 1 noname 0.0459 23 H5 0.2341 -2.2093 1.5533 H 1 noname 0.1225 24 H6 -4.3107 -2.6277 1.7364 H 1 noname 0.0599 25 H7 -4.2929 -0.8519 1.6163 H 1 noname 0.0599 26 H8 2.3613 -5.1541 1.5754 H 1 noname 0.0246 27 H9 1.7395 -4.3548 0.1116 H 1 noname 0.0246 28 H10 2.3791 -3.3783 1.4554 H 1 noname 0.0246 29 H11 0.1924 -6.3670 1.8344 H 1 noname 0.0246 30 H12 -1.3350 -5.4553 1.8989 H 1 noname 0.0246 31 H13 -0.4294 -5.5677 0.3706 H 1 noname 0.0246 32 H14 -2.9591 -1.0903 -0.3811 H 1 noname 0.2106 33 H15 -5.6240 -4.8092 3.9343 H 1 noname 0.0360 34 H16 -4.2086 -3.9779 3.2459 H 1 noname 0.0360 35 H17 -5.0239 0.5093 3.8932 H 1 noname 0.0650 36 H18 -7.2645 -3.5667 5.1572 H 1 noname 0.0626 37 H19 -7.2228 0.5978 4.8756 H 1 noname 0.0623 38 H20 -8.3431 -1.4402 5.5076 H 1 noname 0.0622 39 H21 -4.5518 -4.4873 6.1463 H 1 noname 0.0573 40 H22 -2.3423 -4.4696 4.2914 H 1 noname 0.0534 41 H23 -2.2608 -4.8079 5.9705 H 1 noname 0.0534 @BOND 1 1 7 1 2 1 10 1 3 5 2 1 4 2 32 1 5 3 4 1 6 3 6 1 7 3 23 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 7 1 12 5 19 1 13 6 8 1 14 6 9 1 15 6 22 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 13 2 26 11 12 1 27 11 14 2 28 12 17 1 29 12 33 1 30 12 34 1 31 13 15 1 32 13 35 1 33 14 16 1 34 14 36 1 35 15 16 2 36 15 37 1 37 16 38 1 38 17 18 2 39 17 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 noname 1