@MOLECULE 50388106 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0112 8.3212 3.7413 O.2 1 noname -0.2836 2 C1 -2.2054 7.2902 3.0617 C.2 1 noname 0.0475 3 N1 -2.4119 5.9448 3.6131 N.3 1 noname -0.0651 4 C2 -2.2595 7.2474 1.6171 C.2 1 noname 0.0616 5 C3 -2.1047 5.9827 5.0793 C.3 1 noname 0.0146 6 N2 -3.2091 6.5693 0.9352 N.2 1 noname -0.1830 7 C4 -1.4224 7.9991 0.8020 C.2 1 noname -0.0286 8 C5 -2.8074 4.7546 5.7776 C.3 1 noname -0.0348 9 C6 -0.5511 6.1430 5.3494 C.3 1 noname -0.0348 10 C7 -2.9936 6.9375 -0.3266 C.2 1 noname -0.0273 11 N3 -1.9474 7.7850 -0.3976 N.3 1 noname -0.0634 12 C8 -1.9619 3.9532 6.8161 C.3 1 noname -0.0255 13 C9 0.1997 4.7869 5.4491 C.3 1 noname -0.0255 14 C10 -3.7089 6.5499 -1.4724 C.2 1 noname 0.0828 15 C11 -1.5065 8.3565 -1.5497 C.2 1 noname -0.0668 16 C12 -0.4405 3.8354 6.5053 C.3 1 noname 0.0542 17 N4 -3.2526 7.1407 -2.6202 N.2 1 noname -0.2052 18 N5 -4.6896 5.6256 -1.5095 N.3 1 noname -0.0764 19 C13 -2.2024 8.0166 -2.7361 C.2 1 noname 0.0317 20 O2 0.2971 3.9082 7.7166 O.3 1 noname -0.3930 21 C14 -6.0671 5.9805 -1.2126 C.3 1 noname 0.0282 22 C15 -4.3067 4.3233 -2.0030 C.3 1 noname 0.0282 23 C16 -1.8318 8.5273 -4.0259 C.2 1 noname -0.0020 24 C17 -7.0671 5.2550 -2.1748 C.3 1 noname 0.0599 25 C18 -5.1840 3.9771 -3.2478 C.3 1 noname 0.0599 26 C19 -2.5636 8.1658 -5.1989 C.2 1 noname 0.0346 27 C20 -0.7275 9.4074 -4.2667 C.2 1 noname 0.0346 28 O3 -6.4080 4.7714 -3.3851 O.3 1 noname -0.3786 29 N6 -2.2231 8.6321 -6.4378 N.2 1 noname -0.2289 30 N7 -0.4139 9.8555 -5.5203 N.2 1 noname -0.2289 31 C21 -1.1551 9.4728 -6.6050 C.2 1 noname 0.0902 32 N8 -0.8368 9.9194 -7.8276 N.3 1 noname -0.0794 33 H1 -2.7107 5.1400 3.0809 H 1 noname 0.1317 34 H2 -2.5508 6.8895 5.4877 H 1 noname 0.0469 35 H3 -0.5559 8.6134 1.0466 H 1 noname 0.0820 36 H4 -3.6292 5.1806 6.3532 H 1 noname 0.0283 37 H5 -3.0136 4.0454 4.9760 H 1 noname 0.0283 38 H6 -0.1377 6.6423 4.4730 H 1 noname 0.0283 39 H7 -0.4569 6.6024 6.3333 H 1 noname 0.0283 40 H8 -2.0241 4.5234 7.7430 H 1 noname 0.0293 41 H9 -2.3445 2.9334 6.7769 H 1 noname 0.0293 42 H10 0.0733 4.2991 4.4826 H 1 noname 0.0293 43 H11 1.1995 5.0205 5.8151 H 1 noname 0.0293 44 H12 -0.6562 9.0380 -1.5241 H 1 noname 0.0819 45 H13 -0.3142 2.8330 6.0964 H 1 noname 0.0600 46 H14 0.4874 3.0207 8.0292 H 1 noname 0.2104 47 H15 -6.2442 5.6032 -0.2054 H 1 noname 0.0459 48 H16 -6.1318 7.0500 -1.4131 H 1 noname 0.0459 49 H17 -3.2731 4.4280 -2.3330 H 1 noname 0.0459 50 H18 -4.5559 3.6236 -1.2053 H 1 noname 0.0459 51 H19 -7.4168 4.3562 -1.6669 H 1 noname 0.0580 52 H20 -7.7843 5.9982 -2.5231 H 1 noname 0.0580 53 H21 -4.5961 4.2340 -4.1290 H 1 noname 0.0580 54 H22 -5.5397 2.9562 -3.1086 H 1 noname 0.0580 55 H23 -3.4255 7.5006 -5.1458 H 1 noname 0.0848 56 H24 -0.0917 9.7548 -3.4523 H 1 noname 0.0848 57 H25 -1.5633 10.0878 -8.5088 H 1 noname 0.1273 58 H26 0.1296 10.0878 -8.0680 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 11 1 15 11 15 1 16 16 12 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 16 20 1 22 17 19 1 23 18 21 1 24 18 22 1 25 19 23 1 26 21 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 3 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 8 37 1 42 9 38 1 43 9 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 27 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1