@MOLECULE 174592 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.9910 3.4224 -1.0606 O.3 1 noname -0.3783 2 C1 3.9432 3.7449 -0.1029 C.3 1 noname 0.0625 3 C2 4.5810 2.7042 -2.2662 C.3 1 noname 0.0600 4 C3 3.1815 2.4546 0.3412 C.3 1 noname 0.0380 5 C4 3.5099 1.5988 -2.0195 C.3 1 noname 0.0299 6 N1 3.4620 1.3432 -0.5954 N.3 1 noname -0.0528 7 C5 3.5276 2.2812 1.8387 C.3 1 noname -0.0468 8 C6 3.7506 0.0613 -0.2208 C.2 1 noname 0.0954 9 N2 4.8381 -0.6036 -0.6971 N.2 1 noname -0.2299 10 N3 2.9417 -0.5780 0.6551 N.2 1 noname -0.2365 11 C7 5.1461 -1.8340 -0.2521 C.2 1 noname 0.0524 12 C8 3.1473 -1.8302 1.1039 C.2 1 noname 0.0572 13 N4 6.2576 -2.4568 -0.7179 N.2 1 noname -0.1992 14 C9 4.3278 -2.5020 0.7060 C.2 1 noname -0.0078 15 N5 2.2001 -2.2924 1.9727 N.3 1 noname -0.0852 16 C10 6.6525 -3.6967 -0.2685 C.2 1 noname 0.0318 17 C11 4.6991 -3.7604 1.2223 C.2 1 noname -0.0124 18 C12 2.3314 -2.2540 3.4408 C.3 1 noname 0.0365 19 C13 0.9747 -2.7394 1.3508 C.3 1 noname 0.0284 20 C14 7.8434 -4.2839 -0.8098 C.2 1 noname 0.0098 21 C15 5.8727 -4.3671 0.7387 C.2 1 noname -0.0056 22 C16 0.9760 -1.9020 4.1466 C.3 1 noname 0.0625 23 C17 3.4081 -1.3181 4.0369 C.3 1 noname -0.0469 24 C18 -0.2248 -1.9372 1.9315 C.3 1 noname 0.0599 25 C19 8.9226 -3.4515 -1.2490 C.2 1 noname 0.0319 26 C20 8.0181 -5.7089 -0.9408 C.2 1 noname -0.0046 27 O2 -0.0599 -1.3707 3.2687 O.3 1 noname -0.3783 28 N6 10.0417 -4.0635 -1.7517 N.2 1 noname -0.2082 29 C21 9.1775 -6.3358 -1.4494 C.2 1 noname 0.0207 30 C22 10.1935 -5.4249 -1.8543 C.2 1 noname 0.0560 31 C23 11.2969 -5.8947 -2.3350 C.1 1 noname 0.0952 32 N7 12.2773 -6.3123 -2.7621 N.1 1 noname -0.1716 33 H1 4.4643 4.1397 0.7693 H 1 noname 0.0582 34 H2 3.2403 4.3741 -0.6489 H 1 noname 0.0582 35 H3 4.1145 3.4652 -2.8918 H 1 noname 0.0580 36 H4 5.4862 2.2001 -2.6048 H 1 noname 0.0580 37 H5 2.0954 2.4504 0.2498 H 1 noname 0.0493 38 H6 2.5326 2.0026 -2.2839 H 1 noname 0.0459 39 H7 3.8594 0.6736 -2.4777 H 1 noname 0.0459 40 H8 3.5829 1.2192 2.0782 H 1 noname 0.0247 41 H9 4.4889 2.7510 2.0463 H 1 noname 0.0247 42 H10 2.7547 2.7510 2.4470 H 1 noname 0.0247 43 H11 4.0910 -4.2544 1.9801 H 1 noname 0.0632 44 H12 2.6686 -3.2815 3.5774 H 1 noname 0.0492 45 H13 1.0733 -2.4826 0.2961 H 1 noname 0.0459 46 H14 0.8600 -3.7813 1.6496 H 1 noname 0.0459 47 H15 6.1718 -5.3369 1.1363 H 1 noname 0.0645 48 H16 0.5570 -2.8382 4.5154 H 1 noname 0.0582 49 H17 1.1809 -1.0861 4.8397 H 1 noname 0.0582 50 H18 3.3621 -1.3581 5.1252 H 1 noname 0.0247 51 H19 4.3945 -1.6398 3.7029 H 1 noname 0.0247 52 H20 3.2267 -0.2965 3.7029 H 1 noname 0.0247 53 H21 -0.3495 -1.0636 1.2917 H 1 noname 0.0580 54 H22 -1.0428 -2.6481 2.0486 H 1 noname 0.0580 55 H23 8.8925 -2.3630 -1.2011 H 1 noname 0.0846 56 H24 7.2065 -6.3666 -0.6296 H 1 noname 0.0631 57 H25 9.2785 -7.4187 -1.5224 H 1 noname 0.0653 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 3 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1