@MOLECULE 50305647 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2503 -3.5591 -5.5249 O.3 1 noname -0.3786 2 C1 -2.5078 -2.3877 -5.0433 C.3 1 noname 0.0599 3 C2 -4.6029 -3.8763 -5.0465 C.3 1 noname 0.0599 4 C3 -2.8795 -1.8875 -3.6097 C.3 1 noname 0.0282 5 C4 -5.1107 -3.0305 -3.8409 C.3 1 noname 0.0282 6 N1 -3.9757 -2.6478 -3.0404 N.3 1 noname -0.0867 7 C5 -3.9595 -3.1154 -1.7455 C.2 1 noname 0.0455 8 N2 -3.6728 -4.4498 -1.5401 N.2 1 noname -0.2368 9 C6 -4.3444 -2.3484 -0.6142 C.2 1 noname 0.0253 10 C7 -3.7747 -5.0797 -0.3322 C.2 1 noname 0.0472 11 N3 -4.6986 -1.0727 -0.4307 N.3 1 noname -0.0198 12 C8 -4.4471 -3.0138 0.6160 C.2 1 noname 0.0917 13 N4 -4.1784 -4.3445 0.7429 N.2 1 noname -0.2183 14 C9 -3.4756 -6.4310 -0.2029 C.2 1 noname -0.0179 15 C10 -4.9959 -0.9431 0.8817 C.2 1 noname -0.0287 16 N5 -4.8439 -2.1210 1.5270 N.2 1 noname -0.1918 17 C11 -3.5861 -7.0519 1.0358 C.2 1 noname -0.0190 18 C12 -3.0658 -7.1614 -1.3123 C.2 1 noname -0.0190 19 C13 -3.2870 -8.4031 1.1651 C.2 1 noname -0.0368 20 C14 -2.7667 -8.5126 -1.1830 C.2 1 noname -0.0368 21 C15 -2.8772 -9.1335 0.0557 C.2 1 noname -0.0275 22 C16 -2.5630 -10.5528 0.1915 C.3 1 noname 0.0683 23 O2 -1.1861 -10.7050 0.5037 O.3 1 noname -0.3915 24 H1 -1.4737 -2.7291 -4.9964 H 1 noname 0.0580 25 H2 -2.7884 -1.5925 -5.7340 H 1 noname 0.0580 26 H3 -5.2492 -3.6343 -5.8902 H 1 noname 0.0580 27 H4 -4.5282 -4.9053 -4.6948 H 1 noname 0.0580 28 H5 -2.0295 -2.0912 -2.9585 H 1 noname 0.0459 29 H6 -3.2627 -0.8714 -3.7039 H 1 noname 0.0459 30 H7 -5.5255 -2.0994 -4.2271 H 1 noname 0.0459 31 H8 -5.7168 -3.6739 -3.2030 H 1 noname 0.0459 32 H9 -4.7342 -0.3536 -1.1391 H 1 noname 0.1539 33 H10 -5.3150 -0.0147 1.3555 H 1 noname 0.1014 34 H11 -3.9074 -6.4791 1.9057 H 1 noname 0.0630 35 H12 -2.9791 -6.6745 -2.2837 H 1 noname 0.0630 36 H13 -3.3737 -8.8900 2.1365 H 1 noname 0.0626 37 H14 -2.4454 -9.0854 -2.0530 H 1 noname 0.0626 38 H15 -3.1152 -10.9251 1.0544 H 1 noname 0.0614 39 H16 -2.7073 -11.0110 -0.7869 H 1 noname 0.0614 40 H17 -1.0736 -10.7174 1.4570 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 17 19 1 22 18 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 1 27 2 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 11 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1