@MOLECULE DB02276 58 58 1 SMALL USER_CHARGES @ATOM 1 P1 0.6274 -8.7665 -1.4920 P 1 noname 0.0174 2 O1 1.0303 -9.8180 -0.5945 O.2 1 noname -0.1961 3 O2 0.3814 -7.4743 -0.6913 O.3 1 noname -0.1457 4 O3 1.7389 -8.5236 -2.5299 O.3 1 noname -0.1642 5 O4 -0.6690 -9.1772 -2.2148 O.3 1 noname -0.1642 6 C1 -0.0159 -6.4374 -1.5765 C.3 1 noname 0.1464 7 C2 -0.2491 -5.2123 -0.8174 C.2 1 noname 0.0556 8 C3 -1.3038 -6.8454 -2.2945 C.3 1 noname -0.0171 9 O5 -1.3766 -4.6728 -0.8323 O.2 1 noname -0.2856 10 N1 0.7456 -4.6661 -0.1047 N.3 1 noname -0.0623 11 C4 -1.7319 -5.7282 -3.2482 C.3 1 noname -0.0506 12 C5 0.5204 -3.4829 0.6284 C.3 1 noname 0.0884 13 C6 -3.0198 -6.1362 -3.9663 C.3 1 noname -0.0560 14 C7 0.8152 -2.3261 -0.2120 C.2 1 noname 0.1381 15 C8 1.4297 -3.4644 1.8588 C.3 1 noname -0.0265 16 C9 -3.4479 -5.0190 -4.9199 C.3 1 noname -0.0654 17 O6 1.9618 -2.1739 -0.6862 O.2 1 noname -0.2697 18 N2 -0.1433 -1.4274 -0.4752 N.3 1 noname -0.1322 19 C10 1.1208 -4.6767 2.7396 C.3 1 noname -0.0451 20 C11 0.1273 -0.3656 -1.2466 C.2 1 noname 0.0109 21 C12 2.0300 -4.6582 3.9699 C.3 1 noname -0.0627 22 C13 -0.3419 -4.6236 3.1855 C.3 1 noname -0.0627 23 C14 1.0900 -0.4591 -2.2448 C.2 1 noname -0.0090 24 C15 -0.5548 0.8292 -1.0485 C.2 1 noname -0.0090 25 C16 1.3707 0.6423 -3.0450 C.2 1 noname 0.0338 26 C17 -0.2741 1.9306 -1.8487 C.2 1 noname 0.0338 27 C18 0.6886 1.8371 -2.8469 C.2 1 noname 0.0327 28 N3 0.9521 2.8712 -3.5982 N.2 1 noname -0.0166 29 O7 1.3127 2.7174 -4.6953 O.2 1 noname -0.1449 30 O8 0.8160 4.0405 -3.1352 O.3 1 noname -0.1449 31 H1 2.5658 -8.3429 -2.0769 H 1 noname 0.2283 32 H2 -1.3433 -9.3908 -1.5657 H 1 noname 0.2283 33 H3 0.8159 -6.2748 -2.2619 H 1 noname 0.0712 34 H4 -1.0595 -7.7098 -2.9120 H 1 noname 0.0298 35 H5 -2.0786 -6.9220 -1.5317 H 1 noname 0.0298 36 H6 1.6408 -5.1335 -0.1196 H 1 noname 0.1319 37 H7 -1.9762 -4.8638 -2.6308 H 1 noname 0.0267 38 H8 -0.9571 -5.6516 -4.0110 H 1 noname 0.0267 39 H9 -0.5394 -3.4771 0.8830 H 1 noname 0.0566 40 H10 -2.7756 -7.0006 -4.5837 H 1 noname 0.0264 41 H11 -3.7946 -6.2128 -3.2034 H 1 noname 0.0264 42 H12 2.4504 -3.5898 1.4976 H 1 noname 0.0290 43 H13 1.1606 -2.5796 2.4357 H 1 noname 0.0290 44 H14 -3.7788 -4.1556 -4.3428 H 1 noname 0.0230 45 H15 -2.6039 -4.7344 -5.5482 H 1 noname 0.0230 46 H16 -4.2660 -5.3712 -5.5482 H 1 noname 0.0230 47 H17 -1.0697 -1.5503 -0.0921 H 1 noname 0.1371 48 H18 1.2948 -5.5913 2.1728 H 1 noname 0.0298 49 H19 2.2534 -5.6814 4.2721 H 1 noname 0.0233 50 H20 2.9580 -4.1400 3.7281 H 1 noname 0.0233 51 H21 1.5265 -4.1400 4.7860 H 1 noname 0.0233 52 H22 -0.3899 -4.6219 4.2744 H 1 noname 0.0233 53 H23 -0.8066 -3.7162 2.7999 H 1 noname 0.0233 54 H24 -0.8711 -5.4950 2.7999 H 1 noname 0.0233 55 H25 1.6249 -1.3960 -2.4001 H 1 noname 0.0640 56 H26 -1.3098 0.9025 -0.2658 H 1 noname 0.0640 57 H27 2.1257 0.5690 -3.8278 H 1 noname 0.0647 58 H28 -0.8090 2.8675 -1.6934 H 1 noname 0.0647 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 12 10 1 12 11 13 1 13 12 14 1 14 12 15 1 15 13 16 1 16 14 17 2 17 14 18 1 18 15 19 1 19 18 20 1 20 19 21 1 21 19 22 1 22 20 23 2 23 20 24 1 24 23 25 1 25 24 26 2 26 25 27 2 27 26 27 1 28 27 28 1 29 28 29 2 30 28 30 1 31 4 31 1 32 5 32 1 33 6 33 1 34 8 34 1 35 8 35 1 36 10 36 1 37 11 37 1 38 11 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 16 45 1 46 16 46 1 47 18 47 1 48 19 48 1 49 21 49 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 22 54 1 55 23 55 1 56 24 56 1 57 25 57 1 58 26 58 1 @SUBSTRUCTURE 1 noname 1