@MOLECULE 90479474 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 1.7103 -2.5198 1.5558 O.2 1 noname -0.2859 2 O2 0.4625 -4.4606 -1.9864 O.2 1 noname -0.2895 3 N1 1.6563 -2.7066 -0.8465 N.3 1 noname 0.0767 4 N2 -2.8407 0.2876 5.0648 N.3 1 noname -0.1559 5 C1 0.1409 -1.0201 0.3441 C.3 1 noname 0.0695 6 C2 -0.9845 -1.5261 -0.6349 C.3 1 noname -0.0269 7 C3 0.9030 0.1538 -0.3460 C.3 1 noname -0.0380 8 C4 -0.5816 -0.6673 1.6493 C.2 1 noname -0.0810 9 C5 -0.5734 -2.2313 -1.9527 C.3 1 noname 0.0229 10 C6 1.2363 -2.1403 0.4631 C.2 1 noname 0.0844 11 C7 0.5222 -3.2648 -1.6273 C.2 1 noname 0.0798 12 C8 2.0039 0.6648 0.5857 C.3 1 noname -0.0640 13 C9 -0.9016 0.7076 2.0095 C.2 1 noname -0.0570 14 C10 -1.0760 -1.7019 2.5455 C.2 1 noname -0.0570 15 C11 -1.6570 1.0721 3.1629 C.2 1 noname -0.0686 16 C12 -1.8536 -1.3860 3.7022 C.2 1 noname -0.0686 17 C13 -2.1171 -0.0089 3.9766 C.2 1 noname -0.0364 18 H1 -1.6848 -2.1575 -0.0881 H 1 noname 0.0285 19 H2 -1.6011 -0.6672 -0.8997 H 1 noname 0.0285 20 H3 0.2053 0.9629 -0.5619 H 1 noname 0.0278 21 H4 1.3489 -0.1993 -1.2758 H 1 noname 0.0278 22 H5 -1.4385 -2.7404 -2.3775 H 1 noname 0.0361 23 H6 -0.1381 -1.4607 -2.5890 H 1 noname 0.0361 24 H7 2.5748 -2.7109 -1.1584 H 1 noname 0.1400 25 H8 2.5362 1.4847 0.1036 H 1 noname 0.0231 26 H9 1.5580 1.0179 1.5155 H 1 noname 0.0231 27 H10 2.7016 -0.1443 0.8016 H 1 noname 0.0231 28 H11 -0.5655 1.4537 1.4006 H 1 noname 0.0626 29 H12 -0.8619 -2.6783 2.3426 H 1 noname 0.0626 30 H13 -1.8567 2.0455 3.3932 H 1 noname 0.0639 31 H14 -2.2095 -2.1212 4.3131 H 1 noname 0.0639 32 H15 -2.9441 1.2497 5.1320 H 1 noname 0.1242 33 H16 -3.7147 -0.1275 4.9948 H 1 noname 0.1242 @BOND 1 1 10 2 2 2 11 2 3 3 10 1 4 3 11 1 5 3 24 1 6 4 17 1 7 4 32 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 18 1 15 6 19 1 16 7 12 1 17 7 20 1 18 7 21 1 19 8 13 2 20 8 14 1 21 9 11 1 22 9 22 1 23 9 23 1 24 12 25 1 25 12 26 1 26 12 27 1 27 13 15 1 28 13 28 1 29 14 16 2 30 14 29 1 31 15 17 2 32 15 30 1 33 16 17 1 34 16 31 1 @SUBSTRUCTURE 1 noname 1