@MOLECULE 251617 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -7.0242 -1.6834 -0.4837 O.3 1 noname -0.2543 2 C1 -6.0797 -1.1143 -1.3065 C.2 1 noname 0.0525 3 C2 -7.1519 -0.8612 0.7197 C.3 1 noname 0.0719 4 C3 -4.8234 -0.6699 -0.7860 C.2 1 noname 0.0730 5 C4 -6.4049 -0.8878 -2.6499 C.2 1 noname 0.0556 6 C5 -5.7950 -0.8054 1.4932 C.3 1 noname 0.0633 7 N1 -3.9603 -0.0052 -1.6272 N.2 1 noname -0.2190 8 N2 -4.6563 -0.9025 0.5837 N.3 1 noname -0.0766 9 N3 -5.4995 -0.2124 -3.3811 N.2 1 noname -0.2348 10 C6 -7.6604 -1.3597 -3.2267 C.3 1 noname 0.0965 11 C7 -5.5169 0.4856 2.3160 C.3 1 noname 0.0650 12 C8 -4.2941 0.2507 -2.9473 C.2 1 noname 0.0574 13 C9 -3.3727 -1.2122 1.1740 C.3 1 noname 0.0286 14 C10 -8.6154 -0.3994 -3.0827 C.1 1 noname 0.0695 15 C11 -7.4581 -1.6588 -4.7134 C.3 1 noname -0.0409 16 C12 -8.1056 -2.6338 -2.5060 C.3 1 noname -0.0409 17 O2 -4.1939 0.5259 2.9444 O.3 1 noname -0.3782 18 C13 -3.5204 0.9779 -3.9286 C.2 1 noname -0.0001 19 C14 -3.1342 -0.3903 2.5041 C.3 1 noname 0.0600 20 N4 -9.4204 0.4101 -2.9613 N.1 1 noname -0.1917 21 C15 -3.9731 1.2679 -5.2738 C.2 1 noname -0.0066 22 C16 -2.2148 1.4585 -3.5979 C.2 1 noname -0.0156 23 C17 -3.1726 1.9683 -6.2002 C.2 1 noname -0.0793 24 C18 -5.1511 0.9942 -5.9791 C.2 1 noname -0.0304 25 C19 -1.4049 2.1690 -4.5332 C.2 1 noname -0.0384 26 N5 -3.8125 2.1048 -7.3751 N.3 1 noname -0.0764 27 C20 -1.8793 2.4287 -5.8463 C.2 1 noname -0.0289 28 C21 -5.0198 1.5194 -7.2639 C.2 1 noname -0.1103 29 H1 -7.3701 0.1445 0.3604 H 1 noname 0.0589 30 H2 -7.8718 -1.3826 1.3506 H 1 noname 0.0589 31 H3 -5.8408 -1.6742 2.1499 H 1 noname 0.0520 32 H4 -5.5105 1.3159 1.6099 H 1 noname 0.0583 33 H5 -6.2173 0.4858 3.1512 H 1 noname 0.0583 34 H6 -3.4372 -2.2677 1.4386 H 1 noname 0.0459 35 H7 -2.6417 -0.8787 0.4375 H 1 noname 0.0459 36 H8 -7.4371 -2.7377 -4.8674 H 1 noname 0.0250 37 H9 -8.2783 -1.2260 -5.2861 H 1 noname 0.0250 38 H10 -6.5146 -1.2260 -5.0460 H 1 noname 0.0250 39 H11 -8.0517 -2.4794 -1.4284 H 1 noname 0.0250 40 H12 -9.1313 -2.8713 -2.7882 H 1 noname 0.0250 41 H13 -7.4510 -3.4584 -2.7882 H 1 noname 0.0250 42 H14 -3.0794 -1.1192 3.3127 H 1 noname 0.0580 43 H15 -2.2916 0.2736 2.3107 H 1 noname 0.0580 44 H16 -1.8228 1.2767 -2.5972 H 1 noname 0.0630 45 H17 -6.0215 0.4631 -5.5937 H 1 noname 0.0643 46 H18 -0.4139 2.5169 -4.2416 H 1 noname 0.0623 47 H19 -3.4498 2.5663 -8.1971 H 1 noname 0.1522 48 H20 -1.2648 2.9691 -6.5662 H 1 noname 0.0642 49 H21 -5.7560 1.4783 -8.0667 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 12 1 15 10 14 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 14 20 3 22 17 19 1 23 18 21 2 24 18 22 1 25 21 23 1 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 2 30 24 28 2 31 25 27 1 32 26 28 1 33 3 29 1 34 3 30 1 35 6 31 1 36 11 32 1 37 11 33 1 38 13 34 1 39 13 35 1 40 15 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 19 43 1 48 22 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1