@MOLECULE 111631 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.9945 -4.8213 2.6036 O.3 1 noname -0.3962 2 C1 4.6542 -4.3529 2.6277 C.3 1 noname 0.0434 3 C2 4.4522 -3.4471 3.8441 C.3 1 noname -0.0269 4 C3 3.0081 -2.9424 3.8701 C.3 1 noname -0.0368 5 C4 2.0313 -4.1612 3.9596 C.3 1 noname -0.0370 6 C5 2.8788 -1.7864 4.9147 C.3 1 noname -0.0370 7 C6 0.7355 -3.9426 4.8183 C.3 1 noname 0.0048 8 C7 1.8619 -2.0720 6.0563 C.3 1 noname 0.0048 9 N1 0.6624 -2.6786 5.5289 N.3 1 noname -0.0900 10 C8 -0.4784 -1.9282 5.5958 C.2 1 noname 0.0563 11 N2 -0.5666 -0.8901 4.7011 N.2 1 noname -0.2405 12 C9 -1.4813 -2.1168 6.5953 C.2 1 noname 0.0226 13 C10 -1.5694 0.0303 4.7367 C.2 1 noname 0.0409 14 C11 -1.4524 -3.1037 7.4470 C.1 1 noname -0.0112 15 C12 -2.5139 -1.1464 6.6211 C.2 1 noname 0.0318 16 N3 -2.5123 -0.1258 5.7100 N.2 1 noname -0.2612 17 C13 -1.4128 -4.0136 8.2106 C.1 1 noname -0.0264 18 C14 -3.5770 -1.2358 7.6177 C.3 1 noname 0.0469 19 C15 -1.3672 -4.9925 9.0294 C.2 1 noname -0.0258 20 C16 -3.1675 -0.4600 8.8712 C.3 1 noname -0.0597 21 C17 -0.3744 -6.0016 8.8700 C.2 1 noname 0.0130 22 C18 -2.3152 -5.0647 10.0995 C.2 1 noname -0.0243 23 N4 -0.3677 -7.0357 9.7795 N.2 1 noname -0.2633 24 C19 -2.2839 -6.1498 11.0281 C.2 1 noname -0.0315 25 C20 -1.2733 -7.1342 10.8279 C.2 1 noname 0.0173 26 N5 -1.1951 -8.1755 11.6678 N.3 1 noname -0.1209 27 H1 6.3110 -4.9320 3.5032 H 1 noname 0.2100 28 H2 4.5429 -3.7436 1.7308 H 1 noname 0.0563 29 H3 4.0379 -5.2418 2.7626 H 1 noname 0.0563 30 H4 4.5829 -4.0725 4.7273 H 1 noname 0.0293 31 H5 5.0880 -2.5743 3.6954 H 1 noname 0.0293 32 H6 2.7225 -2.4630 2.9337 H 1 noname 0.0304 33 H7 1.6801 -4.3236 2.9406 H 1 noname 0.0282 34 H8 2.5919 -4.9418 4.4738 H 1 noname 0.0282 35 H9 3.8523 -1.7121 5.3993 H 1 noname 0.0282 36 H10 2.4757 -0.9340 4.3678 H 1 noname 0.0282 37 H11 -0.1039 -3.9017 4.1241 H 1 noname 0.0435 38 H12 0.7498 -4.6890 5.6126 H 1 noname 0.0435 39 H13 2.2988 -2.8256 6.7116 H 1 noname 0.0435 40 H14 1.5415 -1.1138 6.4652 H 1 noname 0.0435 41 H15 -1.6151 0.8515 4.0214 H 1 noname 0.1062 42 H16 -4.4385 -0.7285 7.1834 H 1 noname 0.0329 43 H17 -3.6450 -2.2891 7.8899 H 1 noname 0.0329 44 H18 -2.9084 -1.1616 9.6642 H 1 noname 0.0234 45 H19 -2.3052 0.1671 8.6449 H 1 noname 0.0234 46 H20 -3.9971 0.1671 9.1977 H 1 noname 0.0234 47 H21 0.3646 -5.9828 8.0690 H 1 noname 0.0853 48 H22 -3.0689 -4.2849 10.2083 H 1 noname 0.0637 49 H23 -2.9967 -6.2231 11.8495 H 1 noname 0.0656 50 H24 -2.0379 -8.6334 11.9843 H 1 noname 0.1257 51 H25 -0.2934 -8.5024 11.9843 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1