@MOLECULE 76959459 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.2930 2.6212 2.0465 S 1 noname -0.0563 2 O1 1.7825 2.3548 3.5356 O.2 1 noname -0.1871 3 O2 2.4326 3.3846 1.2425 O.2 1 noname -0.1871 4 N1 0.9632 1.1554 1.2947 N.3 1 noname -0.0233 5 N2 2.9846 -4.0004 -0.4478 N.3 1 noname -0.3090 6 N3 -2.0114 -0.6233 -3.8870 N.3 1 noname 0.0183 7 N4 -2.6930 -0.8573 -4.9561 N.2 1 noname -0.2520 8 N5 -0.5969 -1.1073 -5.4850 N.2 1 noname -0.1976 9 C1 1.0662 -1.0385 0.7378 C.2 1 noname -0.0250 10 C2 0.0521 -0.4219 0.0204 C.2 1 noname -0.0208 11 C3 0.0301 0.9475 0.3627 C.2 1 noname -0.0617 12 C4 1.4833 -2.4364 0.6789 C.3 1 noname 0.0248 13 C5 1.5982 -0.0168 1.5305 C.2 1 noname -0.0860 14 C6 -0.8589 -0.9494 -0.9177 C.2 1 noname -0.0309 15 C7 2.5668 -2.6006 -0.3888 C.3 1 noname 0.0017 16 C8 -1.7489 0.0148 -1.4959 C.2 1 noname -0.0385 17 C9 -0.8655 1.9059 -0.1807 C.2 1 noname -0.0318 18 C10 -1.7729 1.3893 -1.1267 C.2 1 noname -0.0419 19 C11 -2.6385 -0.2936 -2.6262 C.3 1 noname 0.0104 20 C12 -0.1981 3.6291 2.0764 C.3 1 noname 0.0638 21 C13 4.0199 -4.1574 -1.4681 C.3 1 noname -0.0136 22 C14 1.8353 -4.8381 -0.7869 C.3 1 noname -0.0136 23 C15 -0.6957 -0.7556 -4.1988 C.2 1 noname -0.0073 24 C16 -1.8486 -1.1606 -5.9486 C.2 1 noname 0.0762 25 H1 0.6265 -3.0609 0.4261 H 1 noname 0.0329 26 H2 1.8797 -2.7384 1.6483 H 1 noname 0.0329 27 H3 2.3614 -0.1382 2.1962 H 1 noname 0.0809 28 H4 2.1704 -2.2986 -1.3582 H 1 noname 0.0433 29 H5 3.4237 -1.9761 -0.1360 H 1 noname 0.0433 30 H6 -0.8829 -1.9385 -1.1654 H 1 noname 0.0633 31 H7 -0.8530 2.8888 0.0918 H 1 noname 0.0643 32 H8 -2.4591 2.0112 -1.5545 H 1 noname 0.0626 33 H9 -3.3240 -1.0919 -2.3417 H 1 noname 0.0541 34 H10 -3.2494 0.5782 -2.8604 H 1 noname 0.0541 35 H11 -1.0748 2.9816 2.0572 H 1 noname 0.0444 36 H12 -0.2113 4.2316 2.9846 H 1 noname 0.0444 37 H13 -0.2113 4.2843 1.2054 H 1 noname 0.0444 38 H14 2.1468 -5.8817 -0.8309 H 1 noname 0.0394 39 H15 1.0634 -4.7211 -0.0262 H 1 noname 0.0394 40 H16 1.4389 -4.5361 -1.7563 H 1 noname 0.0394 41 H17 4.3314 -5.2010 -1.5121 H 1 noname 0.0394 42 H18 3.6235 -3.8554 -2.4375 H 1 noname 0.0394 43 H19 4.8768 -3.5329 -1.2153 H 1 noname 0.0394 44 H20 0.0855 -0.6110 -3.5592 H 1 noname 0.1030 45 H21 -2.1170 -1.3945 -6.9044 H 1 noname 0.1079 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 20 1 5 4 11 1 6 4 13 1 7 5 15 1 8 5 21 1 9 5 22 1 10 6 7 1 11 6 19 1 12 6 23 1 13 7 24 2 14 8 23 2 15 8 24 1 16 9 10 1 17 9 12 1 18 9 13 2 19 10 11 2 20 10 14 1 21 11 17 1 22 12 15 1 23 12 25 1 24 12 26 1 25 13 27 1 26 14 16 2 27 14 30 1 28 15 28 1 29 15 29 1 30 16 18 1 31 16 19 1 32 17 18 2 33 17 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 41 1 41 21 42 1 42 21 43 1 43 22 38 1 44 22 39 1 45 22 40 1 46 23 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1