@MOLECULE DB06718 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.2684 -3.4197 4.5184 O.3 1 noname -0.3895 2 C1 -0.0678 -2.6134 3.3989 C.3 1 noname 0.0677 3 C2 -1.4577 -3.0092 2.8824 C.3 1 noname -0.0008 4 C3 0.8835 -2.9231 2.2442 C.3 1 noname -0.0236 5 C4 0.0025 -1.1523 3.8474 C.3 1 noname -0.0355 6 C5 -1.1067 -4.3452 2.1490 C.3 1 noname -0.0300 7 C6 -2.0549 -1.8613 1.9971 C.3 1 noname -0.0445 8 C7 -2.3528 -3.2152 4.1173 C.3 1 noname -0.0566 9 C8 0.3973 -4.3046 1.7841 C.3 1 noname -0.0468 10 C9 -2.1141 -4.6776 0.9955 C.3 1 noname -0.0345 11 C10 -2.4373 -2.1499 0.4975 C.3 1 noname -0.0490 12 C11 -1.9707 -3.5331 -0.0700 C.3 1 noname -0.0322 13 C12 -2.2236 -6.1433 0.4766 C.3 1 noname -0.0496 14 C13 -1.9060 -3.9080 -1.5999 C.3 1 noname -0.0221 15 C14 -1.6357 -6.4928 -0.9283 C.3 1 noname -0.0492 16 C15 -1.0376 -5.2464 -1.6322 C.3 1 noname -0.0298 17 C16 -1.3033 -2.7262 -2.4340 C.3 1 noname 0.0273 18 C17 -3.3408 -4.0406 -2.1637 C.3 1 noname -0.0588 19 C18 -0.0769 -5.5452 -2.8118 C.3 1 noname 0.0503 20 C19 -0.0266 -3.0170 -3.1277 C.2 1 noname -0.0019 21 C20 0.5380 -4.2751 -3.2498 C.2 1 noname 0.0198 22 C21 0.8352 -2.1152 -3.7202 C.2 1 noname -0.0978 23 N1 1.7277 -4.1116 -3.8587 N.2 1 noname -0.3288 24 N2 1.8868 -2.8532 -4.1328 N.3 1 noname -0.0558 25 H1 0.1964 -4.3464 4.2785 H 1 noname 0.2108 26 H2 0.6926 -2.2078 1.4441 H 1 noname 0.0296 27 H3 1.8891 -3.0307 2.6506 H 1 noname 0.0296 28 H4 0.0047 -1.1063 4.9364 H 1 noname 0.0260 29 H5 0.9154 -0.6976 3.4627 H 1 noname 0.0260 30 H6 -0.8625 -0.6121 3.4627 H 1 noname 0.0260 31 H7 -1.2274 -5.2111 2.8000 H 1 noname 0.0312 32 H8 -3.0000 -1.6103 2.4787 H 1 noname 0.0273 33 H9 -1.2583 -1.1195 1.9402 H 1 noname 0.0273 34 H10 -2.4833 -4.2823 4.2974 H 1 noname 0.0237 35 H11 -1.8838 -2.7547 4.9868 H 1 noname 0.0237 36 H12 -3.3251 -2.7547 3.9422 H 1 noname 0.0237 37 H13 0.4781 -4.3367 0.6975 H 1 noname 0.0271 38 H14 0.9083 -5.0521 2.3909 H 1 noname 0.0271 39 H15 -3.1212 -4.6883 1.4122 H 1 noname 0.0309 40 H16 -3.5266 -2.1823 0.4754 H 1 noname 0.0270 41 H17 -1.9023 -1.4029 -0.0888 H 1 noname 0.0270 42 H18 -0.9305 -3.2735 -0.2665 H 1 noname 0.0311 43 H19 -1.6319 -6.7298 1.1794 H 1 noname 0.0270 44 H20 -3.2945 -6.3235 0.3826 H 1 noname 0.0270 45 H21 -0.8006 -7.1708 -0.7522 H 1 noname 0.0270 46 H22 -2.4772 -6.8128 -1.5428 H 1 noname 0.0270 47 H23 -0.2543 -4.9259 -0.9454 H 1 noname 0.0312 48 H24 -2.0083 -2.5240 -3.2403 H 1 noname 0.0323 49 H25 -1.0502 -1.9409 -1.7217 H 1 noname 0.0323 50 H26 -4.0506 -4.1061 -1.3391 H 1 noname 0.0236 51 H27 -3.5731 -3.1683 -2.7746 H 1 noname 0.0236 52 H28 -3.4094 -4.9407 -2.7746 H 1 noname 0.0236 53 H29 0.7376 -6.1608 -2.4300 H 1 noname 0.0335 54 H30 -0.6784 -5.8961 -3.6503 H 1 noname 0.0335 55 H31 0.7108 -1.0388 -3.8383 H 1 noname 0.0809 56 H32 2.7096 -2.4996 -4.5996 H 1 noname 0.1747 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 10 12 1 13 10 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 19 21 1 24 20 22 2 25 20 21 1 26 21 23 2 27 22 24 1 28 23 24 1 29 1 25 1 30 4 26 1 31 4 27 1 32 5 28 1 33 5 29 1 34 5 30 1 35 6 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 18 52 1 57 19 53 1 58 19 54 1 59 22 55 1 60 24 56 1 @SUBSTRUCTURE 1 noname 1