@MOLECULE 72187671 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.7663 -4.4089 0.0831 O.3 1 noname -0.2148 2 O2 -6.0384 -1.1008 1.7395 O.3 1 noname -0.2148 3 O3 0.5931 -5.1245 7.8934 O.3 1 noname -0.2148 4 O4 1.4349 -2.6068 0.3118 O.2 1 noname -0.2507 5 O5 -0.3224 -3.7854 6.3310 O.2 1 noname -0.2507 6 O6 -4.7071 -2.9029 1.5107 O.2 1 noname -0.2507 7 O7 -3.4479 -8.6372 4.5603 O.3 1 noname -0.2148 8 O8 -2.1196 0.0713 -3.0613 O.3 1 noname -0.2148 9 O9 -3.0332 -7.1316 6.1831 O.2 1 noname -0.2507 10 O10 -3.9739 -0.9047 -2.2358 O.2 1 noname -0.2507 11 N1 -0.3329 -3.6705 1.8765 N.3 1 noname -0.2914 12 N2 -1.3859 -5.6333 4.8617 N.3 1 noname -0.2832 13 N3 -2.9393 -1.8393 -0.0540 N.3 1 noname -0.2832 14 C1 -1.0613 -3.2110 0.6950 C.3 1 noname 0.0117 15 C2 -1.2405 -4.4115 2.7509 C.3 1 noname 0.0117 16 C3 -0.4783 -4.8923 3.9873 C.3 1 noname 0.0122 17 C4 -2.2109 -2.2988 1.1275 C.3 1 noname 0.0122 18 C5 0.7657 -4.5422 1.4633 C.3 1 noname 0.0849 19 C6 -4.0379 -0.9676 0.3593 C.3 1 noname 0.0854 20 C7 -0.6575 -6.0928 6.0432 C.3 1 noname 0.0854 21 C8 -1.9233 -6.7865 4.1415 C.3 1 noname 0.0854 22 C9 -2.0317 -1.0983 -0.9284 C.3 1 noname 0.0854 23 C10 1.6720 -3.8022 0.5900 C.2 1 noname 0.1422 24 C11 -4.9442 -1.7076 1.2325 C.2 1 noname 0.1422 25 C12 -0.1208 -4.9412 6.7624 C.2 1 noname 0.1422 26 C13 -2.8297 -7.5265 5.0147 C.2 1 noname 0.1422 27 C14 -2.7590 -0.6394 -2.1082 C.2 1 noname 0.1422 28 H1 -1.4619 -4.0708 0.1581 H 1 noname 0.0444 29 H2 -0.3846 -2.6585 0.0431 H 1 noname 0.0444 30 H3 -2.0595 -3.7616 3.0590 H 1 noname 0.0444 31 H4 -1.6412 -5.2712 2.2139 H 1 noname 0.0444 32 H5 -2.8876 -2.8512 1.7794 H 1 noname 0.0444 33 H6 -0.0776 -4.0325 4.5243 H 1 noname 0.0444 34 H7 0.3408 -5.5422 3.6792 H 1 noname 0.0444 35 H8 -1.8103 -1.4390 1.6645 H 1 noname 0.0444 36 H9 0.3650 -5.4019 0.9263 H 1 noname 0.0538 37 H10 1.3087 -4.8847 2.3441 H 1 noname 0.0538 38 H11 -4.5809 -0.6250 -0.5216 H 1 noname 0.0539 39 H12 -3.6372 -0.1078 0.8962 H 1 noname 0.0539 40 H13 -1.3342 -6.6452 6.6951 H 1 noname 0.0539 41 H14 0.1615 -6.7427 5.7351 H 1 noname 0.0539 42 H15 -1.6310 -0.2385 -0.3914 H 1 noname 0.0539 43 H16 -1.2126 -1.7482 -1.2365 H 1 noname 0.0539 44 H17 -2.4663 -6.4439 3.2607 H 1 noname 0.0539 45 H18 -1.1042 -7.4364 3.8334 H 1 noname 0.0539 46 H19 3.1214 -4.1316 -0.7872 H 1 noname 0.2213 47 H20 -6.3936 -1.3782 2.6097 H 1 noname 0.2213 48 H21 1.2964 -4.4872 8.1376 H 1 noname 0.2213 49 H22 -3.6801 -9.3580 5.1824 H 1 noname 0.2213 50 H23 -2.6110 0.7325 -3.5920 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 46 1 3 2 24 1 4 2 47 1 5 3 25 1 6 3 48 1 7 4 23 2 8 5 25 2 9 6 24 2 10 7 26 1 11 7 49 1 12 8 27 1 13 8 50 1 14 9 26 2 15 10 27 2 16 11 14 1 17 11 15 1 18 11 18 1 19 12 16 1 20 12 20 1 21 12 21 1 22 13 17 1 23 13 19 1 24 13 22 1 25 14 17 1 26 14 28 1 27 14 29 1 28 15 16 1 29 15 30 1 30 15 31 1 31 16 33 1 32 16 34 1 33 17 32 1 34 17 35 1 35 18 23 1 36 18 36 1 37 18 37 1 38 19 24 1 39 19 38 1 40 19 39 1 41 20 25 1 42 20 40 1 43 20 41 1 44 21 26 1 45 21 44 1 46 21 45 1 47 22 27 1 48 22 42 1 49 22 43 1 @SUBSTRUCTURE 1 noname 1