@MOLECULE 73425386 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4511 4.5051 -0.0239 O.2 1 noname -0.2973 2 O2 -4.4944 -1.2421 -2.1048 O.3 1 noname -0.2680 3 O3 -3.0709 -1.2999 -4.4484 O.3 1 noname -0.2672 4 N1 -0.0557 2.7594 -0.5647 N.3 1 noname -0.2947 5 C1 -1.0944 1.7612 -0.0765 C.3 1 noname 0.0421 6 C2 -1.0630 4.7028 0.6374 C.3 1 noname 0.0307 7 C3 0.2556 3.9246 0.3077 C.3 1 noname 0.0086 8 C4 -2.2690 2.4595 0.7313 C.3 1 noname 0.0262 9 C5 1.0509 2.2696 -1.4215 C.3 1 noname 0.0029 10 C6 -1.6121 0.9228 -1.2186 C.2 1 noname -0.0511 11 C7 -2.4048 3.9619 0.3916 C.2 1 noname 0.1370 12 C8 -1.0210 5.2033 2.0871 C.3 1 noname -0.0399 13 C9 0.4712 1.5277 -2.6609 C.3 1 noname 0.0155 14 C10 -0.8471 0.8479 -2.4608 C.2 1 noname -0.0491 15 C11 -2.3117 5.9622 2.4022 C.3 1 noname -0.0464 16 C12 -2.8350 0.1599 -1.0926 C.2 1 noname -0.0140 17 C13 -1.3402 0.0855 -3.5667 C.2 1 noname -0.0215 18 C14 -2.2698 6.4614 3.8479 C.3 1 noname -0.0627 19 C15 -2.4460 7.1556 1.4543 C.3 1 noname -0.0627 20 C16 -3.3261 -0.5721 -2.1976 C.2 1 noname 0.0205 21 C17 -2.5816 -0.5972 -3.4047 C.2 1 noname 0.0247 22 C18 -5.5606 -0.3914 -2.4997 C.3 1 noname 0.0424 23 C19 -2.5886 -2.6341 -4.3884 C.3 1 noname 0.0424 24 H1 -0.6109 1.0484 0.6081 H 1 noname 0.0522 25 H2 -1.1089 5.5719 -0.0084 H 1 noname 0.0396 26 H3 0.7117 3.5738 1.2334 H 1 noname 0.0438 27 H4 1.0014 4.5735 -0.1516 H 1 noname 0.0438 28 H5 -3.2095 1.9520 0.5165 H 1 noname 0.0366 29 H6 -1.9683 2.3981 1.7772 H 1 noname 0.0366 30 H7 1.6548 3.1142 -1.7533 H 1 noname 0.0434 31 H8 1.6433 1.5733 -0.8278 H 1 noname 0.0434 32 H9 -0.9253 4.3531 2.7625 H 1 noname 0.0277 33 H10 -0.1674 5.8686 2.2172 H 1 noname 0.0277 34 H11 0.3989 2.2214 -3.4985 H 1 noname 0.0329 35 H12 1.1908 0.8026 -3.0411 H 1 noname 0.0329 36 H13 -3.1653 5.2970 2.2721 H 1 noname 0.0297 37 H14 -3.3421 0.1504 -0.2076 H 1 noname 0.0654 38 H15 -0.8205 0.0321 -4.4428 H 1 noname 0.0654 39 H16 -3.3655 7.6962 1.6787 H 1 noname 0.0233 40 H17 -2.4758 6.8000 0.4243 H 1 noname 0.0233 41 H18 -1.5924 7.8208 1.5844 H 1 noname 0.0233 42 H19 -3.1893 7.0020 4.0724 H 1 noname 0.0233 43 H20 -2.1741 5.6112 4.5232 H 1 noname 0.0233 44 H21 -1.4162 7.1266 3.9780 H 1 noname 0.0233 45 H22 -6.5039 -0.9324 -2.4248 H 1 noname 0.0535 46 H23 -5.5896 0.4815 -1.8476 H 1 noname 0.0535 47 H24 -5.4067 -0.0703 -3.5299 H 1 noname 0.0535 48 H25 -2.9837 -3.2015 -5.2311 H 1 noname 0.0535 49 H26 -2.9124 -3.0960 -3.4557 H 1 noname 0.0535 50 H27 -1.4995 -2.6291 -4.4325 H 1 noname 0.0535 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 30 1 23 9 31 1 24 10 14 1 25 10 16 2 26 12 15 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 17 2 33 15 18 1 34 15 19 1 35 15 36 1 36 16 20 1 37 16 37 1 38 17 21 1 39 17 38 1 40 18 42 1 41 18 43 1 42 18 44 1 43 19 39 1 44 19 40 1 45 19 41 1 46 20 21 2 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1