@MOLECULE 111650 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 4.1828 -3.5578 4.1669 O.3 1 noname -0.3756 2 C1 2.7828 -3.3213 4.1882 C.3 1 noname 0.0602 3 C2 4.6895 -3.2834 2.8691 C.3 1 noname 0.0705 4 C3 2.0806 -4.2535 3.1463 C.3 1 noname -0.0134 5 C4 2.2771 -3.3184 5.6676 C.3 1 noname -0.0134 6 C5 6.1980 -3.5382 2.8462 C.3 1 noname 0.0697 7 C6 0.6662 -4.7989 3.5545 C.3 1 noname 0.0070 8 C7 1.2017 -4.3992 5.9740 C.3 1 noname 0.0070 9 O2 6.7047 -3.2638 1.5484 O.3 1 noname -0.3821 10 N1 0.2364 -4.4742 4.9027 N.3 1 noname -0.0899 11 C8 8.1047 -3.5002 1.5272 C.3 1 noname 0.0357 12 C9 -1.0352 -4.0701 5.2007 C.2 1 noname 0.0563 13 N2 -1.2208 -2.7148 5.3217 N.2 1 noname -0.2405 14 C10 -2.0988 -4.9802 5.4851 C.2 1 noname 0.0226 15 C11 -2.3903 -2.1667 5.7530 C.2 1 noname 0.0409 16 C12 -1.9757 -6.2720 5.3574 C.1 1 noname -0.0112 17 C13 -3.3063 -4.3925 5.9380 C.2 1 noname 0.0318 18 N3 -3.3991 -3.0329 6.0576 N.2 1 noname -0.2612 19 C14 -1.8469 -7.4464 5.2286 C.1 1 noname -0.0264 20 C15 -4.4488 -5.2364 6.2760 C.3 1 noname 0.0469 21 C16 -1.7050 -8.7079 5.0888 C.2 1 noname -0.0258 22 C17 -4.3800 -5.6190 7.7558 C.3 1 noname -0.0597 23 C18 -0.5102 -9.2249 4.5103 C.2 1 noname 0.0130 24 C19 -2.7491 -9.5889 5.5158 C.2 1 noname -0.0243 25 N4 -0.4064 -10.5922 4.3821 N.2 1 noname -0.2633 26 C20 -2.6133 -11.0036 5.3701 C.2 1 noname -0.0315 27 C21 -1.4011 -11.4731 4.7864 C.2 1 noname 0.0173 28 N5 -1.2173 -12.7905 4.6244 N.3 1 noname -0.1209 29 H1 2.6155 -2.3070 3.8259 H 1 noname 0.0603 30 H2 4.2141 -4.0111 2.2115 H 1 noname 0.0590 31 H3 4.5247 -2.2175 2.7120 H 1 noname 0.0590 32 H4 1.9086 -3.6278 2.2706 H 1 noname 0.0306 33 H5 2.7199 -5.1331 3.0707 H 1 noname 0.0306 34 H6 3.1409 -3.5809 6.2784 H 1 noname 0.0306 35 H7 1.7797 -2.3591 5.8108 H 1 noname 0.0306 36 H8 6.6733 -2.8104 3.5039 H 1 noname 0.0590 37 H9 6.3628 -4.6041 3.0034 H 1 noname 0.0590 38 H10 -0.0641 -4.2978 2.9191 H 1 noname 0.0436 39 H11 0.7322 -5.8869 3.5556 H 1 noname 0.0436 40 H12 1.6969 -5.3702 5.9809 H 1 noname 0.0436 41 H13 0.6362 -4.0697 6.8456 H 1 noname 0.0436 42 H14 8.4781 -3.5633 2.5493 H 1 noname 0.0529 43 H15 8.3071 -4.4370 1.0080 H 1 noname 0.0529 44 H16 8.6036 -2.6819 1.0080 H 1 noname 0.0529 45 H17 -2.5127 -1.0879 5.8495 H 1 noname 0.1062 46 H18 -5.3327 -4.6137 6.1378 H 1 noname 0.0329 47 H19 -4.3293 -6.1501 5.6938 H 1 noname 0.0329 48 H20 -4.3756 -6.7049 7.8505 H 1 noname 0.0234 49 H21 -3.4687 -5.2124 8.1943 H 1 noname 0.0234 50 H22 -5.2467 -5.2124 8.2769 H 1 noname 0.0234 51 H23 0.3073 -8.5877 4.1730 H 1 noname 0.0853 52 H24 -3.6574 -9.1782 5.9567 H 1 noname 0.0637 53 H25 -3.3965 -11.6914 5.6888 H 1 noname 0.0656 54 H26 -2.0143 -13.4079 4.5633 H 1 noname 0.1257 55 H27 -0.2817 -13.1661 4.5633 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 10 1 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 8 40 1 43 8 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 15 45 1 48 20 46 1 49 20 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 26 53 1 56 28 54 1 57 28 55 1 @SUBSTRUCTURE 1 noname 1