@MOLECULE 127351 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7128 3.4389 -3.9305 O.2 1 noname -0.2494 2 C1 0.4357 3.0493 -3.6278 C.2 1 noname 0.1356 3 N1 0.7811 1.7280 -3.5335 N.3 1 noname -0.0933 4 N2 1.4610 3.8926 -3.3608 N.3 1 noname -0.1068 5 C2 -0.0268 0.6007 -3.7636 C.2 1 noname -0.0155 6 C3 2.1089 1.7751 -3.2145 C.2 1 noname 0.0673 7 C4 2.5123 3.1104 -3.0801 C.2 1 noname 0.0556 8 C5 -1.0219 0.5780 -4.8150 C.2 1 noname -0.0238 9 C6 0.1622 -0.6036 -2.9819 C.2 1 noname -0.0238 10 C7 3.1242 0.7804 -3.1092 C.2 1 noname 0.0564 11 C8 3.8191 3.5010 -2.7086 C.2 1 noname 0.0377 12 C9 -1.7660 -0.6069 -5.1232 C.2 1 noname -0.0413 13 C10 -0.5408 -1.8103 -3.2877 C.2 1 noname -0.0413 14 N3 2.9926 -0.4440 -3.6390 N.2 1 noname -0.2174 15 C11 4.4213 1.1557 -2.6279 C.2 1 noname 0.0269 16 N4 4.7079 2.4853 -2.4428 N.2 1 noname -0.2283 17 C12 -1.4898 -1.7849 -4.3575 C.2 1 noname -0.0393 18 C13 3.9758 -1.3835 -3.6780 C.2 1 noname 0.0259 19 C14 5.4441 0.1740 -2.4821 C.2 1 noname 0.0047 20 C15 -2.2082 -3.0136 -4.6829 C.3 1 noname 0.0766 21 C16 3.7221 -2.4746 -4.5830 C.2 1 noname -0.0312 22 C17 5.2096 -1.1236 -2.9911 C.2 1 noname -0.0029 23 C18 -1.5054 -3.7175 -5.6134 C.1 1 noname 0.0683 24 C19 -3.5884 -2.6642 -5.2432 C.3 1 noname -0.0426 25 C20 -2.3702 -3.8597 -3.4186 C.3 1 noname -0.0426 26 C21 2.8052 -2.3518 -5.6866 C.2 1 noname 0.0183 27 C22 4.4419 -3.7156 -4.5087 C.2 1 noname -0.0189 28 N5 -0.9131 -4.3108 -6.3976 N.1 1 noname -0.1923 29 N6 2.6656 -3.3873 -6.5875 N.2 1 noname -0.2592 30 C23 4.3064 -4.7874 -5.4368 C.2 1 noname -0.0270 31 C24 3.3786 -4.5670 -6.4886 C.2 1 noname 0.0324 32 N7 3.1900 -5.5249 -7.4065 N.3 1 noname -0.1027 33 C25 3.5174 -5.0237 -8.6830 C.3 1 noname -0.0073 34 C26 1.8394 -5.9296 -7.3927 C.3 1 noname -0.0073 35 H1 1.4448 4.9024 -3.3692 H 1 noname 0.1386 36 H2 -1.2170 1.4815 -5.3926 H 1 noname 0.0639 37 H3 0.8535 -0.6016 -2.1392 H 1 noname 0.0639 38 H4 4.1288 4.5431 -2.6302 H 1 noname 0.0857 39 H5 -2.5168 -0.6120 -5.9135 H 1 noname 0.0626 40 H6 -0.3584 -2.7236 -2.7214 H 1 noname 0.0626 41 H7 6.3877 0.4112 -1.9906 H 1 noname 0.0646 42 H8 5.9600 -1.9028 -2.8576 H 1 noname 0.0646 43 H9 -4.2810 -2.4889 -4.4199 H 1 noname 0.0250 44 H10 -3.5154 -1.7646 -5.8543 H 1 noname 0.0250 45 H11 -3.9522 -3.4902 -5.8543 H 1 noname 0.0250 46 H12 -2.3365 -4.9169 -3.6820 H 1 noname 0.0250 47 H13 -1.5621 -3.6326 -2.7233 H 1 noname 0.0250 48 H14 -3.3276 -3.6326 -2.9496 H 1 noname 0.0250 49 H15 2.2041 -1.4562 -5.8433 H 1 noname 0.0847 50 H16 5.1436 -3.8544 -3.6863 H 1 noname 0.0631 51 H17 4.8743 -5.7135 -5.3480 H 1 noname 0.0656 52 H18 3.6925 -5.8550 -9.3658 H 1 noname 0.0398 53 H19 2.6943 -4.4142 -9.0561 H 1 noname 0.0398 54 H20 4.4185 -4.4142 -8.6139 H 1 noname 0.0398 55 H21 1.5010 -6.0310 -6.3615 H 1 noname 0.0398 56 H22 1.2311 -5.1828 -7.9029 H 1 noname 0.0398 57 H23 1.7420 -6.8879 -7.9029 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 2 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 16 1 22 17 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 20 24 1 28 20 25 1 29 21 26 2 30 21 27 1 31 23 28 3 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 4 35 1 40 8 36 1 41 9 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 19 41 1 46 22 42 1 47 24 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 30 51 1 56 33 52 1 57 33 53 1 58 33 54 1 59 34 55 1 60 34 56 1 61 34 57 1 @SUBSTRUCTURE 1 noname 1