@MOLECULE 76970479 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9706 1.1285 0.4135 S.2 1 noname -0.1211 2 N1 0.5122 0.0603 0.6474 N.3 1 noname -0.0207 3 N2 0.4139 1.7238 -0.7412 N.3 1 noname -0.0247 4 C1 2.9343 -0.5350 0.4954 C.3 1 noname 0.0177 5 C2 2.7029 -2.0032 0.1325 C.2 1 noname -0.0587 6 C3 1.7465 0.2432 0.1562 C.2 1 noname -0.0873 7 C4 3.5356 -2.6317 -0.7860 C.2 1 noname -0.0576 8 C5 3.1969 -0.4231 1.9272 C.3 1 noname -0.0533 9 C6 3.3254 -3.9656 -1.1157 C.2 1 noname -0.0627 10 C7 1.6598 -2.7086 0.7212 C.2 1 noname -0.0654 11 C8 1.6893 1.3069 -0.7332 C.2 1 noname -0.0909 12 C9 4.6312 -1.8908 -1.4044 C.3 1 noname -0.0006 13 C10 2.2823 -4.6709 -0.5269 C.2 1 noname -0.0683 14 C11 1.4496 -4.0424 0.3916 C.2 1 noname -0.0706 15 C12 -0.3078 0.9663 0.0994 C.2 1 noname -0.0495 16 C13 4.2001 -4.6257 -2.0804 C.3 1 noname -0.0022 17 H1 3.7900 -0.1535 -0.0618 H 1 noname 0.0410 18 H2 3.3618 0.6228 2.1857 H 1 noname 0.0240 19 H3 2.3413 -0.8046 2.4844 H 1 noname 0.0240 20 H4 4.0837 -1.0042 2.1804 H 1 noname 0.0240 21 H5 1.0488 -2.2474 1.3952 H 1 noname 0.0625 22 H6 0.2556 -0.6165 1.2930 H 1 noname 0.1357 23 H7 2.4627 1.6946 -1.2734 H 1 noname 0.0767 24 H8 4.2786 -1.4192 -2.3217 H 1 noname 0.0280 25 H9 4.9863 -1.1247 -0.7153 H 1 noname 0.0280 26 H10 5.4465 -2.5755 -1.6381 H 1 noname 0.0280 27 H11 2.1280 -5.6497 -0.7688 H 1 noname 0.0625 28 H12 0.6842 -4.5600 0.8236 H 1 noname 0.0622 29 H13 0.0675 2.4582 -1.2719 H 1 noname 0.1354 30 H14 3.6088 -4.9765 -2.9263 H 1 noname 0.0280 31 H15 4.6917 -5.4740 -1.6041 H 1 noname 0.0280 32 H16 4.9527 -3.9196 -2.4311 H 1 noname 0.0280 @BOND 1 1 15 2 2 2 6 1 3 2 15 1 4 2 22 1 5 3 11 1 6 3 15 1 7 3 29 1 8 4 5 1 9 4 6 1 10 4 8 1 11 4 17 1 12 5 7 1 13 5 10 2 14 6 11 2 15 7 9 2 16 7 12 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 13 1 21 9 16 1 22 10 14 1 23 10 21 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 13 14 2 29 13 27 1 30 14 28 1 31 16 30 1 32 16 31 1 33 16 32 1 @SUBSTRUCTURE 1 noname 1