@MOLECULE 174381 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3779 -1.3745 -4.4819 O.2 1 noname -0.2745 2 C1 -1.0438 -1.0126 -3.4879 C.2 1 noname 0.1312 3 N1 -1.8676 -1.8414 -2.6720 N.3 1 noname -0.1360 4 C2 -1.1295 0.4144 -2.9122 C.3 1 noname 0.0483 5 C3 -2.4595 -1.1416 -1.7071 C.2 1 noname -0.0052 6 C4 -2.0564 0.1976 -1.8199 C.2 1 noname -0.0176 7 C5 -3.3605 -1.6291 -0.7244 C.2 1 noname -0.0260 8 C6 -2.5551 1.1644 -0.9420 C.2 1 noname -0.0188 9 C7 -3.8665 -0.6435 0.1572 C.2 1 noname -0.0253 10 C8 -3.4939 0.7443 0.0645 C.2 1 noname -0.0287 11 C9 -4.0677 1.6888 0.9755 C.2 1 noname 0.0302 12 N2 -4.8819 1.2349 1.9961 N.2 1 noname -0.2034 13 C10 -3.8233 3.0936 0.8637 C.2 1 noname -0.0093 14 C11 -5.4256 2.0452 2.9279 C.2 1 noname 0.0514 15 C12 -4.3620 3.9802 1.7899 C.2 1 noname -0.0133 16 N3 -6.1659 1.5463 3.9643 N.2 1 noname -0.2299 17 C13 -5.1375 3.4335 2.8387 C.2 1 noname -0.0108 18 C14 -6.5938 2.3632 4.9589 C.2 1 noname 0.0954 19 C15 -5.6508 4.2235 3.8634 C.2 1 noname 0.0567 20 N4 -6.3068 3.6677 4.8854 N.2 1 noname -0.2366 21 N5 -7.1283 1.9909 6.1519 N.3 1 noname -0.0528 22 N6 -5.6336 5.5404 3.9244 N.3 1 noname -0.0852 23 C16 -6.4273 1.0153 7.0054 C.3 1 noname 0.0380 24 C17 -8.3052 2.7236 6.6042 C.3 1 noname 0.0299 25 C18 -4.5086 6.2000 4.5586 C.3 1 noname 0.0365 26 C19 -6.9228 6.0936 3.5715 C.3 1 noname 0.0284 27 C20 -6.6601 1.3056 8.5194 C.3 1 noname 0.0625 28 C21 -4.8839 0.8910 6.8789 C.3 1 noname -0.0468 29 C22 -7.8849 3.4596 7.9076 C.3 1 noname 0.0600 30 C23 -5.0129 7.5428 5.1419 C.3 1 noname 0.0625 31 C24 -3.4230 6.4727 3.5155 C.3 1 noname -0.0469 32 C25 -7.3756 6.7047 4.9285 C.3 1 noname 0.0599 33 O2 -7.0700 2.6720 8.8325 O.3 1 noname -0.3783 34 O3 -6.3953 7.5680 5.5822 O.3 1 noname -0.3783 35 H1 -2.0185 -2.8353 -2.7689 H 1 noname 0.1371 36 H2 -0.1670 0.6926 -2.4828 H 1 noname 0.0411 37 H3 -1.6137 1.0707 -3.6354 H 1 noname 0.0411 38 H4 -3.6422 -2.6796 -0.6523 H 1 noname 0.0639 39 H5 -2.2266 2.1992 -1.0380 H 1 noname 0.0633 40 H6 -4.5643 -0.9630 0.9312 H 1 noname 0.0630 41 H7 -3.2134 3.4971 0.0554 H 1 noname 0.0645 42 H8 -4.1850 5.0518 1.6983 H 1 noname 0.0632 43 H9 -6.9020 0.1265 6.5898 H 1 noname 0.0493 44 H10 -8.5165 3.4702 5.8387 H 1 noname 0.0459 45 H11 -9.0560 1.9749 6.8571 H 1 noname 0.0459 46 H12 -4.1266 5.5284 5.3274 H 1 noname 0.0492 47 H13 -6.7486 6.8940 2.8523 H 1 noname 0.0459 48 H14 -7.5756 5.2603 3.3119 H 1 noname 0.0459 49 H15 -7.5061 0.6933 8.8316 H 1 noname 0.0582 50 H16 -5.6952 1.1948 9.0140 H 1 noname 0.0582 51 H17 -4.4395 0.8552 7.8736 H 1 noname 0.0247 52 H18 -4.6361 -0.0218 6.3372 H 1 noname 0.0247 53 H19 -4.4932 1.7524 6.3372 H 1 noname 0.0247 54 H20 -7.2345 4.2814 7.6080 H 1 noname 0.0580 55 H21 -8.8009 3.6637 8.4620 H 1 noname 0.0580 56 H22 -4.4422 7.7211 6.0533 H 1 noname 0.0582 57 H23 -4.9815 8.2678 4.3286 H 1 noname 0.0582 58 H24 -2.4857 6.7081 4.0196 H 1 noname 0.0247 59 H25 -3.2882 5.5889 2.8919 H 1 noname 0.0247 60 H26 -3.7218 7.3153 2.8919 H 1 noname 0.0247 61 H27 -8.2136 7.3669 4.7107 H 1 noname 0.0580 62 H28 -7.5042 5.8724 5.6204 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 2 23 18 21 1 24 19 22 1 25 19 20 1 26 23 21 1 27 21 24 1 28 25 22 1 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 25 30 1 34 25 31 1 35 26 32 1 36 27 33 1 37 29 33 1 38 30 34 1 39 32 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 7 38 1 44 8 39 1 45 9 40 1 46 13 41 1 47 15 42 1 48 23 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1