@MOLECULE DB01891 66 67 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2703 -1.4623 -5.6523 O.2 1 noname -0.2524 2 C1 -3.1022 -0.9187 -6.4105 C.2 1 noname 0.0510 3 O2 -2.7130 -0.4528 -7.6163 O.3 1 noname -0.1973 4 N1 -4.3803 -0.7982 -6.0264 N.3 1 noname -0.0302 5 C2 -1.3586 -0.5805 -8.0234 C.3 1 noname 0.0828 6 C3 -4.7868 -1.2848 -4.7670 C.3 1 noname 0.0872 7 C4 -1.1942 -0.0043 -9.3548 C.2 1 noname -0.0434 8 C5 -4.5180 -2.7890 -4.6904 C.2 1 noname 0.0493 9 C6 -6.2141 -1.0356 -4.5866 C.3 1 noname -0.0407 10 C7 -1.3650 -0.7994 -10.4820 C.2 1 noname -0.0497 11 C8 -0.8668 1.3393 -9.4950 C.2 1 noname -0.0497 12 O3 -4.5576 -3.4847 -5.7282 O.2 1 noname -0.2901 13 N2 -4.2403 -3.3608 -3.5107 N.3 1 noname -0.0662 14 C9 -1.2084 -0.2509 -11.7496 C.2 1 noname -0.0585 15 C10 -0.7103 1.8878 -10.7626 C.2 1 noname -0.0585 16 C11 -3.9925 -4.7470 -3.4401 C.3 1 noname 0.0900 17 C12 -0.8811 1.0927 -11.8899 C.2 1 noname -0.0611 18 C13 -3.7172 -5.1223 -2.0563 C.2 1 noname 0.0478 19 C14 -2.7847 -5.0944 -4.3128 C.3 1 noname -0.0227 20 O4 -2.6207 -5.6420 -1.7560 O.2 1 noname -0.2903 21 N3 -4.6398 -4.9096 -1.1081 N.3 1 noname -0.0705 22 C15 -2.5159 -6.5986 -4.2361 C.3 1 noname -0.0608 23 C16 -1.5572 -4.3308 -3.8119 C.3 1 noname -0.0608 24 C17 -4.3739 -5.2721 0.2283 C.3 1 noname 0.0412 25 C18 -5.5817 -4.9247 1.1009 C.3 1 noname 0.0593 26 C19 -3.1463 -4.5085 0.7292 C.3 1 noname -0.0097 27 O5 -6.7210 -5.6334 0.6360 O.3 1 noname -0.3946 28 C20 -2.8710 -4.8838 2.1130 C.2 1 noname -0.0542 29 C21 -1.7957 -4.3158 2.7863 C.2 1 noname -0.0568 30 C22 -3.6840 -5.8091 2.7571 C.2 1 noname -0.0568 31 C23 -1.5336 -4.6731 4.1038 C.2 1 noname -0.0604 32 C24 -3.4218 -6.1664 4.0746 C.2 1 noname -0.0604 33 C25 -2.3466 -5.5984 4.7479 C.2 1 noname -0.0616 34 H1 -5.0199 -0.3528 -6.6688 H 1 noname 0.1342 35 H2 -0.7733 0.0275 -7.3334 H 1 noname 0.0625 36 H3 -1.1639 -1.6496 -8.1074 H 1 noname 0.0625 37 H4 -4.2293 -0.7149 -4.0237 H 1 noname 0.0564 38 H5 -6.4441 -0.9955 -3.5219 H 1 noname 0.0251 39 H6 -6.4787 -0.0860 -5.0516 H 1 noname 0.0251 40 H7 -6.7848 -1.8394 -5.0516 H 1 noname 0.0251 41 H8 -1.6216 -1.8530 -10.3720 H 1 noname 0.0626 42 H9 -0.7329 1.9628 -8.6111 H 1 noname 0.0626 43 H10 -4.2182 -2.7630 -2.6969 H 1 noname 0.1319 44 H11 -1.3424 -0.8744 -12.6336 H 1 noname 0.0622 45 H12 -0.4536 2.9414 -10.8726 H 1 noname 0.0622 46 H13 -4.9086 -5.2391 -3.7668 H 1 noname 0.0569 47 H14 -0.7583 1.5228 -12.8839 H 1 noname 0.0622 48 H15 -2.9903 -4.8142 -5.3459 H 1 noname 0.0318 49 H16 -5.5121 -4.4876 -1.3930 H 1 noname 0.1314 50 H17 -2.4612 -6.9052 -3.1916 H 1 noname 0.0234 51 H18 -3.3237 -7.1377 -4.7311 H 1 noname 0.0234 52 H19 -1.5715 -6.8246 -4.7311 H 1 noname 0.0234 53 H20 -1.5513 -4.3272 -2.7219 H 1 noname 0.0234 54 H21 -0.6527 -4.8163 -4.1784 H 1 noname 0.0234 55 H22 -1.5929 -3.3049 -4.1784 H 1 noname 0.0234 56 H23 -4.1943 -6.3469 0.2012 H 1 noname 0.0496 57 H24 -5.3930 -5.3042 2.1052 H 1 noname 0.0580 58 H25 -5.8141 -3.8704 0.9515 H 1 noname 0.0580 59 H26 -2.2880 -4.8487 0.1498 H 1 noname 0.0333 60 H27 -3.4038 -3.4496 0.7513 H 1 noname 0.0333 61 H28 -7.2293 -5.9497 1.3865 H 1 noname 0.2100 62 H29 -1.1582 -3.5902 2.2812 H 1 noname 0.0625 63 H30 -4.5272 -6.2545 2.2291 H 1 noname 0.0625 64 H31 -0.6904 -4.2277 4.6318 H 1 noname 0.0622 65 H32 -4.0594 -6.8920 4.5797 H 1 noname 0.0622 66 H33 -2.1410 -5.8786 5.7810 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 10 14 1 14 11 15 2 15 16 13 1 16 14 17 2 17 15 17 1 18 16 18 1 19 16 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 19 23 1 24 24 21 1 25 24 25 1 26 24 26 1 27 25 27 1 28 26 28 1 29 28 29 2 30 28 30 1 31 29 31 1 32 30 32 2 33 31 33 2 34 32 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 9 38 1 40 9 39 1 41 9 40 1 42 10 41 1 43 11 42 1 44 13 43 1 45 14 44 1 46 15 45 1 47 16 46 1 48 17 47 1 49 19 48 1 50 21 49 1 51 22 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 23 54 1 56 23 55 1 57 24 56 1 58 25 57 1 59 25 58 1 60 26 59 1 61 26 60 1 62 27 61 1 63 29 62 1 64 30 63 1 65 31 64 1 66 32 65 1 67 33 66 1 @SUBSTRUCTURE 1 noname 1