@MOLECULE DB03926 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.4694 3.7456 -0.4014 O.3 1 noname -0.3930 2 C1 0.6747 2.3648 -0.1451 C.3 1 noname 0.0544 3 C2 -0.7104 1.6742 -0.0568 C.3 1 noname -0.0236 4 C3 1.5357 2.2028 1.1395 C.3 1 noname -0.0264 5 C4 -0.4940 0.1778 0.2700 C.3 1 noname -0.0332 6 C5 1.6918 0.6979 1.5293 C.3 1 noname -0.0449 7 C6 0.3667 -0.1536 1.5719 C.3 1 noname -0.0264 8 C7 -1.8106 -0.6299 0.1472 C.3 1 noname -0.0495 9 C8 0.7509 -1.6808 1.4278 C.3 1 noname -0.0326 10 C9 -0.3672 0.1511 2.9198 C.3 1 noname -0.0591 11 C10 -1.3994 -2.1096 -0.0373 C.3 1 noname -0.0496 12 C11 -0.3817 -2.7170 0.9917 C.3 1 noname -0.0346 13 C12 1.7195 -2.3646 2.4676 C.3 1 noname -0.0490 14 C13 0.3410 -3.8803 0.2924 C.3 1 noname -0.0303 15 C14 2.4700 -3.5187 1.7305 C.3 1 noname -0.0448 16 C15 1.4400 -4.5243 1.1595 C.3 1 noname -0.0034 17 C16 -0.4465 -5.1202 -0.1129 C.3 1 noname -0.0471 18 C17 1.9815 -5.5738 0.2122 C.3 1 noname 0.0598 19 C18 0.6774 -5.1871 2.3084 C.3 1 noname -0.0569 20 C19 0.6876 -6.1098 -0.4353 C.3 1 noname -0.0262 21 O2 2.7830 -4.9483 -0.7791 O.3 1 noname -0.3924 22 H1 0.3990 4.2186 0.4310 H 1 noname 0.2104 23 H2 1.2290 1.9634 -0.9936 H 1 noname 0.0600 24 H3 -1.2318 2.1128 0.7940 H 1 noname 0.0296 25 H4 -1.1542 1.7211 -1.0512 H 1 noname 0.0296 26 H5 2.5333 2.5622 0.8869 H 1 noname 0.0293 27 H6 0.9744 2.6747 1.9459 H 1 noname 0.0293 28 H7 0.1471 -0.1629 -0.5431 H 1 noname 0.0309 29 H8 2.2939 0.2590 0.7337 H 1 noname 0.0273 30 H9 2.0649 0.7066 2.5534 H 1 noname 0.0273 31 H10 -2.3316 -0.5529 1.1015 H 1 noname 0.0270 32 H11 -2.3049 -0.3120 -0.7708 H 1 noname 0.0270 33 H12 1.3819 -1.4592 0.5671 H 1 noname 0.0311 34 H13 -0.6333 -0.7862 3.4085 H 1 noname 0.0236 35 H14 0.2918 0.7258 3.5705 H 1 noname 0.0236 36 H15 -1.2714 0.7258 2.7193 H 1 noname 0.0236 37 H16 -2.3220 -2.6725 0.1041 H 1 noname 0.0270 38 H17 -0.8867 -2.1361 -0.9988 H 1 noname 0.0270 39 H18 -0.9478 -3.0415 1.8648 H 1 noname 0.0309 40 H19 2.4695 -1.6247 2.7474 H 1 noname 0.0270 41 H20 1.0980 -2.8274 3.2342 H 1 noname 0.0270 42 H21 0.6549 -3.3298 -0.5944 H 1 noname 0.0312 43 H22 2.9767 -3.0719 0.8751 H 1 noname 0.0273 44 H23 3.0448 -4.0558 2.4849 H 1 noname 0.0273 45 H24 -0.9870 -5.4835 0.7612 H 1 noname 0.0270 46 H25 -0.9859 -4.8976 -1.0335 H 1 noname 0.0270 47 H26 2.6498 -6.3099 0.6592 H 1 noname 0.0605 48 H27 0.7425 -6.2708 2.2103 H 1 noname 0.0237 49 H28 1.1147 -4.8814 3.2589 H 1 noname 0.0237 50 H29 -0.3683 -4.8814 2.2745 H 1 noname 0.0237 51 H30 0.4441 -7.0488 0.0619 H 1 noname 0.0293 52 H31 0.8350 -6.0872 -1.5150 H 1 noname 0.0293 53 H32 3.4617 -4.4186 -0.3545 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 1 22 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 @SUBSTRUCTURE 1 noname 1