@MOLECULE 115963 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.0954 3.8677 5.0234 O.2 1 noname -0.2518 2 C1 -0.0363 3.8534 4.4927 C.2 1 noname 0.0517 3 O2 -1.0018 3.0474 4.9833 O.3 1 noname -0.2003 4 N1 -0.2911 4.6381 3.4368 N.3 1 noname -0.0267 5 C2 -0.6531 1.8213 5.6089 C.3 1 noname 0.0549 6 C3 -1.6238 4.6587 2.7675 C.3 1 noname 0.0214 7 C4 0.7398 5.5459 2.8569 C.3 1 noname 0.0214 8 C5 -1.9236 1.1056 6.0720 C.3 1 noname -0.0409 9 C6 -1.4713 4.3756 1.2383 C.3 1 noname 0.0195 10 C7 0.9062 5.2846 1.3280 C.3 1 noname 0.0195 11 N2 -0.4170 5.2360 0.6004 N.3 1 noname -0.0660 12 C8 -1.0353 6.4662 -0.0027 C.2 1 noname 0.0159 13 O3 -2.2588 6.4563 -0.2588 O.2 1 noname -0.2946 14 C9 -0.2579 7.6890 -0.3066 C.2 1 noname -0.0086 15 C10 -0.1197 8.1067 -1.6681 C.2 1 noname -0.0069 16 C11 0.2858 8.4269 0.7911 C.2 1 noname -0.0110 17 C12 0.6518 9.2752 -1.9358 C.2 1 noname -0.0240 18 C13 -0.7503 7.3581 -2.7514 C.3 1 noname 0.0087 19 C14 1.0591 9.5836 0.5030 C.2 1 noname -0.0274 20 C15 1.2678 10.0130 -0.8675 C.2 1 noname -0.0146 21 C16 2.1170 11.1627 -1.1459 C.2 1 noname 0.0474 22 N3 3.0025 11.4786 -0.1370 N.2 1 noname -0.2232 23 C17 2.1281 11.9745 -2.3428 C.2 1 noname 0.0397 24 C18 3.8790 12.5199 -0.1706 C.2 1 noname 0.0453 25 C19 1.3961 11.8573 -3.4456 C.1 1 noname -0.0102 26 C20 3.0377 13.0503 -2.3507 C.2 1 noname 0.0368 27 N4 3.8644 13.2908 -1.2957 N.2 1 noname -0.2318 28 C21 0.7539 11.7793 -4.4649 C.1 1 noname -0.0269 29 C22 3.0953 13.9272 -3.5165 C.3 1 noname 0.0467 30 C23 0.0361 11.6817 -5.5789 C.2 1 noname -0.0258 31 C24 4.5015 13.8843 -4.1180 C.3 1 noname -0.0597 32 C25 -1.0954 10.8089 -5.6238 C.2 1 noname 0.0129 33 C26 0.3711 12.4374 -6.7501 C.2 1 noname -0.0243 34 N5 -1.8077 10.7441 -6.8064 N.2 1 noname -0.2633 35 C27 -0.3788 12.3544 -7.9601 C.2 1 noname -0.0315 36 C28 -1.4925 11.4675 -7.9381 C.2 1 noname 0.0173 37 N6 -2.2483 11.3331 -9.0364 N.3 1 noname -0.1209 38 H1 -0.1910 1.2174 4.8279 H 1 noname 0.0570 39 H2 -0.0803 2.0989 6.4938 H 1 noname 0.0570 40 H3 -2.1837 3.8285 3.1982 H 1 noname 0.0450 41 H4 -1.9927 5.6787 2.8747 H 1 noname 0.0450 42 H5 0.3434 6.5547 2.9724 H 1 noname 0.0450 43 H6 1.6789 5.2711 3.3372 H 1 noname 0.0450 44 H7 -1.9543 1.0883 7.1614 H 1 noname 0.0254 45 H8 -2.7976 1.6347 5.6923 H 1 noname 0.0254 46 H9 -1.9241 0.0839 5.6923 H 1 noname 0.0254 47 H10 -1.1089 3.3522 1.1405 H 1 noname 0.0449 48 H11 -2.4094 4.6689 0.7671 H 1 noname 0.0449 49 H12 1.4327 6.1467 0.9184 H 1 noname 0.0449 50 H13 1.3322 4.2866 1.2254 H 1 noname 0.0449 51 H14 0.1151 8.1153 1.8216 H 1 noname 0.0631 52 H15 0.7717 9.6075 -2.9670 H 1 noname 0.0632 53 H16 -0.6422 6.2895 -2.5656 H 1 noname 0.0280 54 H17 -1.8089 7.6130 -2.8010 H 1 noname 0.0280 55 H18 -0.2706 7.6130 -3.6964 H 1 noname 0.0280 56 H19 1.4922 10.1415 1.3332 H 1 noname 0.0629 57 H20 4.5560 12.7252 0.6586 H 1 noname 0.1061 58 H21 2.4110 13.4982 -4.2484 H 1 noname 0.0329 59 H22 2.9286 14.9368 -3.1408 H 1 noname 0.0329 60 H23 5.2392 13.8618 -3.3159 H 1 noname 0.0234 61 H24 4.6064 12.9907 -4.7333 H 1 noname 0.0234 62 H25 4.6607 14.7699 -4.7333 H 1 noname 0.0234 63 H26 -1.4090 10.2044 -4.7727 H 1 noname 0.0853 64 H27 1.2331 13.1037 -6.7193 H 1 noname 0.0637 65 H28 -0.1171 12.9326 -8.8463 H 1 noname 0.0656 66 H29 -3.2537 11.2825 -8.9546 H 1 noname 0.1257 67 H30 -1.8125 11.2825 -9.9462 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 25 28 3 30 26 29 1 31 26 27 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 10 49 1 53 10 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 18 55 1 59 19 56 1 60 24 57 1 61 29 58 1 62 29 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 33 64 1 68 35 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1