@MOLECULE 50343239 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 1.1755 -1.6127 -1.7481 S.3 1 noname -0.1494 2 C1 1.0114 -1.2757 -3.4772 C.2 1 noname 0.1125 3 C2 -0.5137 -1.4418 -1.3234 C.2 1 noname 0.0502 4 N1 -0.3272 -1.0634 -3.6248 N.2 1 noname -0.1898 5 N2 1.9692 -1.2383 -4.4136 N.3 1 noname -0.0936 6 C3 -1.1654 -1.1404 -2.5410 C.2 1 noname 0.0420 7 C4 -1.1991 -1.5478 -0.1083 C.2 1 noname 0.0149 8 C5 1.6519 -0.9631 -5.6860 C.2 1 noname 0.1372 9 C6 -2.5697 -0.9367 -2.6140 C.2 1 noname -0.0003 10 C7 -2.6168 -1.3443 -0.1343 C.2 1 noname -0.0142 11 O1 2.5454 -0.9282 -6.5595 O.2 1 noname -0.2752 12 C8 0.2625 -0.7040 -6.0523 C.3 1 noname 0.0099 13 C9 -3.2763 -1.0468 -1.3840 C.2 1 noname -0.0153 14 C10 -3.3914 -1.4355 1.0819 C.2 1 noname 0.0408 15 N3 -4.7507 -1.2393 1.0401 N.2 1 noname -0.1871 16 C11 -2.7831 -1.7273 2.3502 C.2 1 noname -0.0029 17 C12 -5.5491 -1.3197 2.1436 C.2 1 noname 0.1229 18 C13 -3.6012 -1.7991 3.4819 C.2 1 noname 0.0247 19 O2 -6.8704 -1.1105 2.0718 O.3 1 noname -0.2034 20 N4 -4.9367 -1.5892 3.3332 N.2 1 noname -0.2002 21 C14 -7.5575 -2.3536 1.8288 C.3 1 noname 0.0818 22 C15 -9.0076 -2.1349 1.7513 C.2 1 noname -0.0231 23 C16 -9.8533 -3.2835 1.5106 C.2 1 noname -0.0147 24 C17 -9.5433 -0.7992 1.9148 C.2 1 noname -0.0147 25 C18 -11.2614 -3.0470 1.4389 C.2 1 noname 0.0003 26 C19 -10.9443 -0.6219 1.8346 C.2 1 noname 0.0003 27 N5 -11.7167 -1.7427 1.6037 N.2 1 noname -0.2535 28 H1 2.9303 -1.4176 -4.1602 H 1 noname 0.1394 29 H2 -0.6575 -1.7767 0.8095 H 1 noname 0.0645 30 H3 -3.0732 -0.7104 -3.5539 H 1 noname 0.0646 31 H4 -0.3366 -0.5922 -5.1486 H 1 noname 0.0324 32 H5 0.2067 0.2118 -6.6408 H 1 noname 0.0324 33 H6 -0.1197 -1.5380 -6.6408 H 1 noname 0.0324 34 H7 -4.3560 -0.8986 -1.3995 H 1 noname 0.0630 35 H8 -1.7106 -1.8926 2.4530 H 1 noname 0.0661 36 H9 -3.2011 -2.0169 4.4721 H 1 noname 0.0841 37 H10 -7.2353 -2.6919 0.8440 H 1 noname 0.0624 38 H11 -7.3778 -2.9768 2.7049 H 1 noname 0.0624 39 H12 -9.4459 -4.2870 1.3881 H 1 noname 0.0642 40 H13 -8.9000 0.0619 2.0960 H 1 noname 0.0642 41 H14 -11.9774 -3.8494 1.2612 H 1 noname 0.0839 42 H15 -11.4168 0.3538 1.9477 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 5 28 1 32 7 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1