@MOLECULE 50303304 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 0.9963 6.0954 -9.8693 O.2 1 noname -0.2746 2 C1 1.4021 5.2484 -9.0444 C.2 1 noname 0.0386 3 N1 0.6638 4.1614 -8.7820 N.3 1 noname -0.1343 4 N2 2.5755 5.4274 -8.4226 N.3 1 noname -0.0576 5 C2 1.0988 3.2534 -7.8977 C.2 1 noname -0.0033 6 C3 3.0472 6.7317 -8.1690 C.3 1 noname 0.0167 7 C4 2.4630 3.0542 -7.7202 C.2 1 noname -0.0222 8 C5 0.1859 2.5107 -7.1580 C.2 1 noname -0.0222 9 C6 4.3978 6.6556 -7.4541 C.3 1 noname 0.0107 10 C7 2.9142 2.1124 -6.8030 C.2 1 noname -0.0118 11 C8 0.6372 1.5688 -6.2408 C.2 1 noname -0.0118 12 N3 4.8869 8.0080 -7.1911 N.3 1 noname -0.3080 13 C9 2.0014 1.3697 -6.0633 C.2 1 noname -0.0184 14 C10 6.1775 7.9353 -6.5080 C.3 1 noname -0.0136 15 C11 3.9276 8.7175 -6.3462 C.3 1 noname -0.0136 16 C12 2.4526 0.4278 -5.1460 C.2 1 noname 0.0745 17 N4 1.5674 -0.3237 -4.3981 N.2 1 noname -0.2585 18 N5 3.7863 0.2124 -4.9522 N.2 1 noname -0.2430 19 C13 1.9264 -1.2312 -3.4214 C.2 1 noname 0.0576 20 C14 4.1971 -0.7415 -4.0717 C.2 1 noname 0.1130 21 N6 0.9572 -1.7169 -2.5395 N.3 1 noname -0.0865 22 C15 3.3208 -1.5048 -3.3093 C.2 1 noname -0.0170 23 N7 5.4423 -1.0948 -3.7309 N.3 1 noname 0.0463 24 C16 -0.1199 -0.8066 -2.0995 C.3 1 noname 0.0310 25 C17 1.1157 -3.0758 -2.0148 C.3 1 noname 0.0310 26 C18 4.1162 -2.3237 -2.5011 C.2 1 noname 0.0332 27 N8 5.3850 -2.0175 -2.8167 N.2 1 noname -0.2893 28 C19 6.6251 -0.5537 -4.2753 C.3 1 noname -0.0146 29 C20 -0.8432 -1.3158 -0.7995 C.3 1 noname 0.0713 30 C21 0.3675 -3.2781 -0.6504 C.3 1 noname 0.0713 31 C22 7.0603 0.6570 -3.4473 C.3 1 noname -0.0473 32 O2 0.1466 -2.0028 0.0043 O.3 1 noname -0.3721 33 C23 -1.8629 -2.4383 -1.0986 C.3 1 noname -0.0229 34 C24 -1.0662 -3.7483 -0.9075 C.3 1 noname -0.0229 35 H1 -0.2207 4.0265 -9.2507 H 1 noname 0.1384 36 H2 3.0904 4.6016 -8.1523 H 1 noname 0.1324 37 H3 3.2073 7.1767 -9.1511 H 1 noname 0.0446 38 H4 2.3238 7.1718 -7.4826 H 1 noname 0.0446 39 H5 3.1788 3.6366 -8.3003 H 1 noname 0.0639 40 H6 -0.8838 2.6669 -7.2973 H 1 noname 0.0639 41 H7 4.2277 6.2027 -6.4773 H 1 noname 0.0443 42 H8 5.1112 6.2076 -8.1458 H 1 noname 0.0443 43 H9 3.9840 1.9562 -6.6638 H 1 noname 0.0630 44 H10 -0.0786 0.9864 -5.6607 H 1 noname 0.0630 45 H11 6.0188 7.9442 -5.4296 H 1 noname 0.0394 46 H12 6.6878 7.0151 -6.7925 H 1 noname 0.0394 47 H13 6.7880 8.7923 -6.7925 H 1 noname 0.0394 48 H14 4.1667 8.5407 -5.2976 H 1 noname 0.0394 49 H15 3.9797 9.7859 -6.5556 H 1 noname 0.0394 50 H16 2.9213 8.3549 -6.5556 H 1 noname 0.0394 51 H17 0.3854 0.1250 -1.8450 H 1 noname 0.0462 52 H18 -0.8524 -0.8265 -2.9065 H 1 noname 0.0462 53 H19 0.6321 -3.7183 -2.7506 H 1 noname 0.0462 54 H20 2.1832 -3.1780 -1.8198 H 1 noname 0.0462 55 H21 3.8052 -3.0629 -1.7628 H 1 noname 0.0865 56 H22 7.3786 -1.3329 -4.1599 H 1 noname 0.0487 57 H23 6.3509 -0.2039 -5.2706 H 1 noname 0.0487 58 H24 -1.2947 -0.4695 -0.2819 H 1 noname 0.0616 59 H25 0.9609 -3.9378 -0.0173 H 1 noname 0.0616 60 H26 6.9756 0.4212 -2.3865 H 1 noname 0.0247 61 H27 8.0953 0.9052 -3.6828 H 1 noname 0.0247 62 H28 6.4203 1.5073 -3.6828 H 1 noname 0.0247 63 H29 -2.6341 -2.4021 -0.3291 H 1 noname 0.0294 64 H30 -2.1389 -2.3666 -2.1506 H 1 noname 0.0294 65 H31 -1.0740 -4.2895 -1.8536 H 1 noname 0.0294 66 H32 -1.4252 -4.2327 0.0005 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 23 1 24 20 22 1 25 21 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 27 2 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 30 32 1 38 33 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 14 45 1 50 14 46 1 51 14 47 1 52 15 48 1 53 15 49 1 54 15 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1