@MOLECULE 50327895 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.0094 -2.2694 0.1113 O.2 1 noname -0.2727 2 C1 -0.1199 -1.0725 -0.2250 C.2 1 noname 0.1094 3 N1 0.9912 -0.2797 -0.2999 N.3 1 noname -0.0977 4 C2 -1.4360 -0.5669 -0.5229 C.2 1 noname 0.0513 5 C3 0.9194 1.0369 -0.6506 C.2 1 noname 0.0640 6 C4 2.2510 -0.8402 -0.0056 C.3 1 noname 0.0183 7 C5 -2.6634 -1.3648 -0.3928 C.2 1 noname -0.0163 8 C6 -1.4875 0.8044 -0.9323 C.2 1 noname 0.0280 9 N2 2.0577 1.7947 -0.6492 N.2 1 noname -0.2291 10 C7 -0.3432 1.6181 -0.9876 C.2 1 noname 0.0329 11 C8 2.8704 -1.4035 -1.2862 C.3 1 noname -0.0489 12 C9 2.0822 -1.9657 1.0171 C.3 1 noname -0.0489 13 C10 -3.9759 -0.8538 -0.7212 C.2 1 noname 0.0275 14 C11 -2.6433 -2.7240 0.0924 C.2 1 noname -0.0083 15 C12 2.0148 3.1260 -0.9537 C.2 1 noname 0.0901 16 C13 -0.3672 2.9865 -1.3112 C.2 1 noname 0.0817 17 N3 -5.0896 -1.6513 -0.5738 N.2 1 noname -0.2207 18 C14 -3.7973 -3.5469 0.2436 C.2 1 noname 0.0102 19 N4 0.8099 3.6855 -1.2754 N.2 1 noname -0.2141 20 N5 3.1308 3.8676 -0.9372 N.3 1 noname -0.0785 21 O2 -1.5231 3.5966 -1.6491 O.3 1 noname -0.2383 22 C15 -5.0339 -2.9493 -0.1155 C.2 1 noname 0.0667 23 C16 -1.7109 3.5101 -3.0540 C.3 1 noname 0.0440 24 O3 -6.1736 -3.6645 -0.0062 O.3 1 noname -0.2437 25 C17 -6.4196 -4.3521 -1.2239 C.3 1 noname 0.0440 26 H1 2.8414 -0.0173 0.3973 H 1 noname 0.0471 27 H2 -2.4417 1.2492 -1.2147 H 1 noname 0.0639 28 H3 2.8528 -2.4927 -1.2497 H 1 noname 0.0246 29 H4 2.2987 -1.0595 -2.1481 H 1 noname 0.0246 30 H5 3.9011 -1.0595 -1.3731 H 1 noname 0.0246 31 H6 2.1440 -1.5537 2.0243 H 1 noname 0.0246 32 H7 1.1110 -2.4405 0.8777 H 1 noname 0.0246 33 H8 2.8712 -2.7046 0.8777 H 1 noname 0.0246 34 H9 -4.1300 0.1603 -1.0899 H 1 noname 0.0846 35 H10 -1.6834 -3.1624 0.3654 H 1 noname 0.0631 36 H11 -3.7379 -4.5712 0.6116 H 1 noname 0.0667 37 H12 4.0355 3.4187 -0.9310 H 1 noname 0.1273 38 H13 3.0671 4.8756 -0.9310 H 1 noname 0.1273 39 H14 -1.7507 2.4622 -3.3514 H 1 noname 0.0535 40 H15 -2.6452 4.0008 -3.3265 H 1 noname 0.0535 41 H16 -0.8810 4.0008 -3.5624 H 1 noname 0.0535 42 H17 -6.3840 -5.4272 -1.0477 H 1 noname 0.0535 43 H18 -7.4042 -4.0785 -1.6033 H 1 noname 0.0535 44 H19 -5.6594 -4.0785 -1.9556 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 14 1 14 8 10 1 15 9 15 1 16 10 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 2 24 18 22 1 25 21 23 1 26 22 24 1 27 24 25 1 28 6 26 1 29 8 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 18 36 1 39 20 37 1 40 20 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1