@MOLECULE 120858 31 34 1 SMALL USER_CHARGES @ATOM 1 O1 3.3477 1.1962 0.0000 O.2 1 noname -0.2690 2 C1 2.0977 1.2060 0.0000 C.2 1 noname 0.1200 3 N1 1.3940 0.0399 -0.0000 N.3 1 noname -0.1248 4 C2 1.3867 2.4269 0.0000 C.2 1 noname 0.1040 5 C3 0.0294 0.0129 -0.0000 C.2 1 noname 0.0219 6 N2 0.0201 2.3839 0.0000 N.2 1 noname -0.2050 7 C4 -0.7157 1.2455 0.0000 C.2 1 noname 0.0224 8 C5 -0.6528 -1.2011 -0.0000 C.2 1 noname -0.0103 9 C6 -2.1290 1.3399 -0.0000 C.2 1 noname -0.0091 10 C7 -2.0865 -1.1900 0.0000 C.2 1 noname -0.0306 11 C8 -2.7681 0.0883 -0.0000 C.2 1 noname -0.0361 12 C9 -2.8152 -2.4431 0.0000 C.2 1 noname -0.0205 13 C10 -4.2525 -2.4310 0.0000 C.2 1 noname 0.0107 14 C11 -2.1333 -3.7243 0.0000 C.2 1 noname -0.0266 15 C12 -4.9154 -3.6593 -0.0000 C.2 1 noname 0.0438 16 C13 -2.7735 -4.9786 0.0000 C.2 1 noname 0.0022 17 N3 -6.2238 -3.9066 -0.0000 N.2 1 noname -0.2007 18 C14 -4.1789 -4.8558 -0.0000 C.2 1 noname 0.0270 19 C15 -6.3137 -5.2500 -0.0000 C.2 1 noname 0.1318 20 O2 -5.0850 -5.8373 -0.0000 O.3 1 noname -0.3546 21 N4 -7.4705 -5.9263 -0.0000 N.3 1 noname -0.0643 22 H1 1.9010 -0.8337 0.0000 H 1 noname 0.1375 23 H2 1.8887 3.3944 -0.0000 H 1 noname 0.0893 24 H3 -0.0828 -2.1302 -0.0000 H 1 noname 0.0646 25 H4 -2.6724 2.2848 -0.0000 H 1 noname 0.0646 26 H5 -3.8579 0.1104 -0.0000 H 1 noname 0.0629 27 H6 -4.8297 -1.5063 0.0000 H 1 noname 0.0652 28 H7 -1.0435 -3.7464 0.0000 H 1 noname 0.0630 29 H8 -2.2441 -5.9314 0.0000 H 1 noname 0.0651 30 H9 -8.3479 -5.4261 -0.0000 H 1 noname 0.1278 31 H10 -7.4650 -6.9363 -0.0000 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 1 19 15 18 2 20 16 18 1 21 17 19 2 22 18 20 1 23 19 21 1 24 19 20 1 25 3 22 1 26 4 23 1 27 8 24 1 28 9 25 1 29 11 26 1 30 13 27 1 31 14 28 1 32 16 29 1 33 21 30 1 34 21 31 1 @SUBSTRUCTURE 1 noname 1