@MOLECULE 111663 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3887 -1.4631 -2.3740 O.3 1 noname -0.3727 2 C1 -1.5914 -0.7861 -1.8829 C.3 1 noname 0.0759 3 C2 0.4204 -2.3244 -1.5111 C.3 1 noname 0.0606 4 C3 -1.6006 -0.4504 -0.3523 C.3 1 noname 0.0333 5 C4 -1.8201 0.4950 -2.6874 C.3 1 noname -0.0348 6 C5 -2.7372 -1.7780 -2.0937 C.3 1 noname -0.0348 7 C6 -0.0028 -2.3717 -0.0134 C.3 1 noname 0.0282 8 N1 -0.5004 -1.0705 0.3606 N.3 1 noname -0.0865 9 C7 0.2118 -0.4020 1.3171 C.2 1 noname 0.0565 10 N2 1.3993 0.1546 0.9119 N.2 1 noname -0.2401 11 C8 -0.1846 -0.3630 2.6897 C.2 1 noname 0.0231 12 C9 2.2772 0.7246 1.7825 C.2 1 noname 0.0410 13 C10 -1.3194 -0.8475 3.1158 C.1 1 noname -0.0111 14 C11 0.7451 0.2257 3.5809 C.2 1 noname 0.0319 15 N3 1.9228 0.7318 3.0999 N.2 1 noname -0.2608 16 C12 -2.3614 -1.2884 3.4833 C.1 1 noname -0.0264 17 C13 0.4485 0.2928 5.0089 C.3 1 noname 0.0469 18 C14 -3.4813 -1.7630 3.8740 C.2 1 noname -0.0258 19 C15 0.9746 -0.9675 5.6988 C.3 1 noname -0.0597 20 C16 -4.4280 -2.2227 2.9139 C.2 1 noname 0.0130 21 C17 -3.7719 -1.8275 5.2749 C.2 1 noname -0.0243 22 N4 -5.6195 -2.7253 3.3874 N.2 1 noname -0.2633 23 C18 -5.0173 -2.3545 5.7366 C.2 1 noname -0.0315 24 C19 -5.9317 -2.8016 4.7398 C.2 1 noname 0.0173 25 N5 -7.1158 -3.3056 5.1132 N.3 1 noname -0.1209 26 H1 0.2635 -3.3259 -1.9117 H 1 noname 0.0580 27 H2 1.4130 -1.8748 -1.5410 H 1 noname 0.0580 28 H3 -1.4264 0.6208 -0.2502 H 1 noname 0.0465 29 H4 -2.4958 -0.9003 0.0770 H 1 noname 0.0465 30 H5 -1.9693 1.3312 -2.0044 H 1 noname 0.0260 31 H6 -0.9508 0.6896 -3.3155 H 1 noname 0.0260 32 H7 -2.7031 0.3769 -3.3155 H 1 noname 0.0260 33 H8 -3.1163 -2.1062 -1.1259 H 1 noname 0.0260 34 H9 -3.5382 -1.2943 -2.6527 H 1 noname 0.0260 35 H10 -2.3733 -2.6400 -2.6527 H 1 noname 0.0260 36 H11 -0.8508 -3.0500 0.0808 H 1 noname 0.0459 37 H12 0.8913 -2.5301 0.5896 H 1 noname 0.0459 38 H13 3.2188 1.1547 1.4411 H 1 noname 0.1062 39 H14 1.0163 1.1400 5.3935 H 1 noname 0.0329 40 H15 -0.6384 0.2832 5.0901 H 1 noname 0.0329 41 H16 0.9210 -0.8391 6.7799 H 1 noname 0.0234 42 H17 0.3675 -1.8234 5.4040 H 1 noname 0.0234 43 H18 2.0101 -1.1377 5.4040 H 1 noname 0.0234 44 H19 -4.2445 -2.1905 1.8400 H 1 noname 0.0853 45 H20 -3.0373 -1.4719 5.9974 H 1 noname 0.0637 46 H21 -5.2583 -2.4126 6.7980 H 1 noname 0.0656 47 H22 -7.9046 -2.6907 5.2539 H 1 noname 0.1257 48 H23 -7.2196 -4.3003 5.2539 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1