@MOLECULE 71587617 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.4669 1.2085 -1.3557 S.3 1 noname -0.1255 2 N1 0.7196 0.5812 0.9721 N.2 1 noname -0.2653 3 C1 1.5526 0.3913 -0.1347 C.3 1 noname 0.0961 4 C2 1.6449 -1.1023 -0.4534 C.3 1 noname -0.0189 5 C3 -0.9496 1.6901 -0.2972 C.3 1 noname 0.0443 6 C4 2.5542 -1.7867 0.5691 C.3 1 noname -0.0442 7 C5 -0.4323 1.1684 0.9453 C.2 1 noname 0.0102 8 C6 -2.1884 0.8923 -0.7090 C.3 1 noname -0.0388 9 C7 2.6465 -3.2803 0.2505 C.3 1 noname -0.0627 10 C8 3.9507 -1.1647 0.5067 C.3 1 noname -0.0627 11 C9 -1.1944 1.3009 2.1480 C.3 1 noname -0.0255 12 C10 -2.5219 1.1876 -2.1727 C.3 1 noname -0.0640 13 H1 2.5201 0.8677 0.0240 H 1 noname 0.0669 14 H2 0.6500 -1.5454 -0.4089 H 1 noname 0.0300 15 H3 2.0576 -1.2356 -1.4534 H 1 noname 0.0300 16 H4 -1.1277 2.7626 -0.2188 H 1 noname 0.0480 17 H5 2.1414 -1.6533 1.5691 H 1 noname 0.0298 18 H6 -3.0309 1.1787 -0.0795 H 1 noname 0.0279 19 H7 -1.9909 -0.1730 -0.5891 H 1 noname 0.0279 20 H8 3.2943 -3.7679 0.9790 H 1 noname 0.0233 21 H9 1.6516 -3.7234 0.2950 H 1 noname 0.0233 22 H10 3.0592 -3.4136 -0.7495 H 1 noname 0.0233 23 H11 4.5985 -1.6523 1.2352 H 1 noname 0.0233 24 H12 3.8849 -0.1006 0.7337 H 1 noname 0.0233 25 H13 4.3634 -1.2980 -0.4933 H 1 noname 0.0233 26 H14 -1.4120 0.3119 2.5512 H 1 noname 0.0292 27 H15 -2.1289 1.8183 1.9307 H 1 noname 0.0292 28 H16 -0.6234 1.8736 2.8787 H 1 noname 0.0292 29 H17 -3.4045 0.6192 -2.4661 H 1 noname 0.0231 30 H18 -2.7194 2.2528 -2.2926 H 1 noname 0.0231 31 H19 -1.6795 0.9011 -2.8022 H 1 noname 0.0231 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 2 7 2 5 3 4 1 6 3 13 1 7 4 6 1 8 4 14 1 9 4 15 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 8 12 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @SUBSTRUCTURE 1 noname 1