@MOLECULE 125331 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.2369 0.4393 -2.1923 O.2 1 noname -0.2858 2 C1 3.7736 -0.4156 -1.4550 C.2 1 noname 0.0569 3 N1 3.6004 -0.5238 0.0252 N.3 1 noname -0.0569 4 C2 4.7331 -1.5444 -1.9236 C.3 1 noname 0.1204 5 C3 4.8680 -0.5127 0.8367 C.3 1 noname 0.0298 6 C4 2.7399 0.6216 0.3516 C.3 1 noname 0.0326 7 O2 5.9726 -1.4452 -1.1673 O.3 1 noname -0.3707 8 C5 5.8418 -1.5977 0.2772 C.3 1 noname 0.0606 9 C6 1.9048 0.5019 1.5477 C.2 1 noname -0.0292 10 C7 0.9231 -0.4991 1.7320 C.2 1 noname 0.0175 11 C8 2.1393 1.4680 2.5355 C.2 1 noname 0.0032 12 N2 0.2828 -0.5455 2.9306 N.2 1 noname -0.2456 13 C9 1.4611 1.4434 3.7790 C.2 1 noname 0.0131 14 C10 0.5408 0.3606 3.9268 C.2 1 noname 0.0633 15 C11 1.7023 2.4971 4.7227 C.2 1 noname 0.0827 16 N3 -0.3349 0.2992 4.9664 N.3 1 noname 0.0131 17 N4 1.0215 2.5272 5.9189 N.2 1 noname -0.2172 18 N5 2.6391 3.4766 4.4807 N.2 1 noname -0.2386 19 C12 -1.5111 0.9783 4.8627 C.2 1 noname -0.0101 20 C13 1.2865 3.4766 6.8579 C.2 1 noname 0.0964 21 C14 2.9237 4.4352 5.4087 C.2 1 noname 0.0686 22 C15 -2.4307 0.9373 5.9325 C.2 1 noname 0.0077 23 C16 -1.8742 1.7565 3.7023 C.2 1 noname -0.0265 24 N6 2.2405 4.4132 6.5881 N.2 1 noname -0.2274 25 N7 0.6240 3.4907 8.0226 N.3 1 noname -0.0771 26 C17 3.9328 5.4571 5.1458 C.3 1 noname 0.0696 27 N8 -3.6128 1.6417 5.7911 N.2 1 noname -0.2277 28 C18 -3.0658 2.4635 3.5676 C.2 1 noname 0.0028 29 C19 -3.9364 2.3756 4.6718 C.2 1 noname 0.0326 30 O3 -5.1179 3.0274 4.6315 O.3 1 noname -0.2487 31 C20 -6.1095 2.1761 4.0762 C.3 1 noname 0.0440 32 H1 4.2907 -2.5009 -1.6452 H 1 noname 0.0664 33 H2 5.0019 -1.3499 -2.9618 H 1 noname 0.0664 34 H3 5.3295 0.4602 0.6675 H 1 noname 0.0459 35 H4 4.5864 -0.8143 1.8456 H 1 noname 0.0459 36 H5 3.4243 1.4429 0.5642 H 1 noname 0.0486 37 H6 2.0377 0.6984 -0.4785 H 1 noname 0.0486 38 H7 6.8338 -1.3981 0.6824 H 1 noname 0.0580 39 H8 5.3781 -2.5727 0.4266 H 1 noname 0.0580 40 H9 0.6636 -1.2247 0.9611 H 1 noname 0.0843 41 H10 2.8649 2.2556 2.3324 H 1 noname 0.0635 42 H11 -0.1173 -0.2370 5.7943 H 1 noname 0.1358 43 H12 -2.2329 0.3754 6.8453 H 1 noname 0.0857 44 H13 -1.1904 1.8151 2.8555 H 1 noname 0.0641 45 H14 1.1346 3.4960 8.8940 H 1 noname 0.1273 46 H15 -0.3860 3.4960 8.0291 H 1 noname 0.1273 47 H16 4.3139 5.8431 6.0913 H 1 noname 0.0312 48 H17 4.7522 5.0203 4.5750 H 1 noname 0.0312 49 H18 3.4856 6.2709 4.5750 H 1 noname 0.0312 50 H19 -3.2981 3.0386 2.6712 H 1 noname 0.0667 51 H20 -6.6681 1.6965 4.8800 H 1 noname 0.0535 52 H21 -6.7905 2.7644 3.4612 H 1 noname 0.0535 53 H22 -5.6310 1.4139 3.4612 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 5 8 1 8 6 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 8 39 1 43 10 40 1 44 11 41 1 45 16 42 1 46 22 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1