@MOLECULE 174712 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.3943 -3.3700 -1.0045 O.3 1 noname -0.3783 2 C1 4.0474 -2.0845 -1.2721 C.3 1 noname 0.0625 3 C2 1.9477 -3.4924 -0.8200 C.3 1 noname 0.0599 4 C3 3.3533 -0.8720 -0.5546 C.3 1 noname 0.0365 5 C4 1.1923 -2.1344 -0.7234 C.3 1 noname 0.0284 6 N1 2.0170 -1.1706 -0.0318 N.3 1 noname -0.0839 7 C5 4.2463 -0.3734 0.5833 C.3 1 noname -0.0469 8 C6 1.5562 -0.6562 1.1626 C.2 1 noname 0.0686 9 N2 1.2464 -1.5636 2.1486 N.2 1 noname -0.1961 10 C7 1.3968 0.7379 1.4285 C.2 1 noname 0.0057 11 C8 0.8784 -1.2340 3.4159 C.2 1 noname 0.1307 12 C9 1.0406 1.0606 2.7752 C.2 1 noname 0.0622 13 C10 1.5197 1.8186 0.4975 C.2 1 noname -0.0100 14 O2 0.6006 -2.1745 4.3436 O.3 1 noname -0.2038 15 N3 0.8059 0.0858 3.6960 N.2 1 noname -0.1895 16 N4 0.9071 2.3709 3.1480 N.2 1 noname -0.2026 17 C11 1.3362 3.1642 0.9150 C.2 1 noname -0.0095 18 C12 1.7882 -2.5134 5.0445 C.3 1 noname 0.0691 19 C13 1.0409 3.4174 2.2773 C.2 1 noname 0.0303 20 C14 1.4733 -3.5794 6.0959 C.3 1 noname 0.0191 21 C15 0.8879 4.7237 2.7272 C.2 1 noname -0.0382 22 N5 2.6961 -3.9284 6.8174 N.3 1 noname -0.3174 23 C16 1.2155 5.0501 4.0380 C.2 1 noname -0.0112 24 C17 0.4073 5.7035 1.8663 C.2 1 noname -0.0221 25 C18 2.3952 -4.9470 7.8221 C.3 1 noname -0.0163 26 C19 1.0624 6.3564 4.4879 C.2 1 noname -0.0052 27 C20 0.2542 7.0097 2.3162 C.2 1 noname -0.0188 28 C21 0.5818 7.3362 3.6270 C.2 1 noname 0.0214 29 C22 1.4065 6.6993 5.8647 C.3 1 noname 0.0708 30 O3 0.4331 8.6048 4.0640 O.3 1 noname -0.2736 31 O4 2.4265 7.6872 5.8657 O.3 1 noname -0.3914 32 C23 -0.8715 8.7712 4.5995 C.3 1 noname 0.0423 33 H1 5.0435 -2.1869 -0.8416 H 1 noname 0.0582 34 H2 3.9303 -1.9343 -2.3453 H 1 noname 0.0582 35 H3 1.5980 -3.9853 -1.7271 H 1 noname 0.0580 36 H4 1.8369 -3.9857 0.1456 H 1 noname 0.0580 37 H5 3.1588 -0.0872 -1.2856 H 1 noname 0.0492 38 H6 1.0723 -1.7424 -1.7334 H 1 noname 0.0459 39 H7 0.3189 -2.2787 -0.0875 H 1 noname 0.0459 40 H8 4.6652 -1.2266 1.1169 H 1 noname 0.0247 41 H9 5.0551 0.2307 0.1723 H 1 noname 0.0247 42 H10 3.6549 0.2307 1.2713 H 1 noname 0.0247 43 H11 1.7569 1.6135 -0.5464 H 1 noname 0.0632 44 H12 1.4202 3.9862 0.2040 H 1 noname 0.0645 45 H13 2.4483 -2.9582 4.2999 H 1 noname 0.0586 46 H14 2.0882 -1.6040 5.5650 H 1 noname 0.0586 47 H15 0.8084 -3.1284 6.8325 H 1 noname 0.0451 48 H16 1.1686 -4.4827 5.5673 H 1 noname 0.0451 49 H17 3.6076 -3.5277 6.6480 H 1 noname 0.1219 50 H18 1.5924 4.2818 4.7131 H 1 noname 0.0634 51 H19 0.1504 5.4475 0.8384 H 1 noname 0.0630 52 H20 2.5205 -4.5228 8.8183 H 1 noname 0.0391 53 H21 1.3669 -5.2867 7.6985 H 1 noname 0.0391 54 H22 3.0740 -5.7908 7.6985 H 1 noname 0.0391 55 H23 -0.1227 7.7780 1.6411 H 1 noname 0.0650 56 H24 0.5282 7.1660 6.3108 H 1 noname 0.0615 57 H25 1.8417 5.8098 6.3203 H 1 noname 0.0615 58 H26 2.6559 7.9094 6.7710 H 1 noname 0.2105 59 H27 -0.8208 8.7647 5.6883 H 1 noname 0.0535 60 H28 -1.2849 9.7211 4.2607 H 1 noname 0.0535 61 H29 -1.5101 7.9554 4.2607 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 13 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 22 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1