@MOLECULE 91810630 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4896 -3.8143 -0.6440 O.3 1 noname -0.3892 2 O2 -1.8652 -4.8371 -0.6528 O.3 1 noname -0.2632 3 O3 -4.4934 5.3948 -0.2063 O.3 1 noname -0.2148 4 O4 -6.1367 3.9074 0.1932 O.2 1 noname -0.2507 5 O5 -2.4338 -6.6853 -2.6580 O.3 1 noname -0.2673 6 N1 -4.6793 -0.9451 -0.5777 N.3 1 noname -0.2981 7 N2 -4.6489 1.8093 0.4913 N.3 1 noname -0.2914 8 C1 -5.2548 0.1825 -1.3877 C.3 1 noname 0.0112 9 C2 -4.2547 -0.6200 0.8416 C.3 1 noname 0.0112 10 C3 -5.5904 1.4950 -0.6319 C.3 1 noname 0.0116 11 C4 -3.6763 0.7996 1.0183 C.3 1 noname 0.0116 12 C5 -3.6402 -1.6713 -1.3439 C.3 1 noname 0.0267 13 C6 -3.3198 -3.0032 -0.6693 C.3 1 noname 0.0906 14 C7 -3.9462 3.0585 0.2030 C.3 1 noname 0.0849 15 C8 -2.1703 -3.6423 -1.4024 C.3 1 noname 0.0807 16 C9 -4.9157 4.1412 0.0632 C.2 1 noname 0.1422 17 C10 -0.8551 -5.4918 -1.2489 C.2 1 noname 0.0247 18 C11 -1.1557 -6.4337 -2.3033 C.2 1 noname 0.0250 19 C12 0.4980 -5.2420 -0.8081 C.2 1 noname -0.0224 20 C13 -0.0791 -7.0896 -2.9592 C.2 1 noname -0.0228 21 C14 1.5642 -5.9087 -1.4728 C.2 1 noname -0.0640 22 C15 1.2600 -6.8137 -2.5388 C.2 1 noname -0.0637 23 C16 -2.9367 -7.7633 -1.8825 C.3 1 noname 0.0424 24 H1 -6.1398 -0.1669 -1.9195 H 1 noname 0.0443 25 H2 -4.4831 0.4307 -2.1163 H 1 noname 0.0443 26 H3 -5.1022 -0.7533 1.5140 H 1 noname 0.0443 27 H4 -3.4971 -1.3333 1.1661 H 1 noname 0.0443 28 H5 -3.4938 0.9885 2.0762 H 1 noname 0.0444 29 H6 -2.7579 0.8918 0.4384 H 1 noname 0.0444 30 H7 -6.6092 1.4430 -0.2481 H 1 noname 0.0444 31 H8 -5.5805 2.3110 -1.3545 H 1 noname 0.0444 32 H9 -3.9972 -1.8540 -2.3574 H 1 noname 0.0458 33 H10 -2.7387 -1.0595 -1.3756 H 1 noname 0.0458 34 H11 -2.9504 -2.8673 0.3476 H 1 noname 0.0638 35 H12 -3.3831 2.9530 -0.7243 H 1 noname 0.0538 36 H13 -3.2615 3.2871 1.0198 H 1 noname 0.0538 37 H14 -2.4881 -3.9159 -2.4085 H 1 noname 0.0599 38 H15 -1.2894 -3.0018 -1.4443 H 1 noname 0.0599 39 H16 -4.2848 -4.6694 -0.2111 H 1 noname 0.2106 40 H17 -5.0655 6.0055 -0.7165 H 1 noname 0.2213 41 H18 0.6847 -4.6012 -0.0368 H 1 noname 0.0651 42 H19 -0.2585 -7.7471 -3.7181 H 1 noname 0.0651 43 H20 2.5315 -5.7442 -1.1938 H 1 noname 0.0623 44 H21 2.0294 -7.2810 -3.0184 H 1 noname 0.0623 45 H22 -3.9686 -7.9665 -2.1688 H 1 noname 0.0535 46 H23 -2.8981 -7.4996 -0.8256 H 1 noname 0.0535 47 H24 -2.3294 -8.6514 -2.0578 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 39 1 3 2 15 1 4 2 17 1 5 3 16 1 6 3 40 1 7 4 16 2 8 5 18 1 9 5 23 1 10 6 8 1 11 6 9 1 12 6 12 1 13 7 10 1 14 7 11 1 15 7 14 1 16 8 10 1 17 8 24 1 18 8 25 1 19 9 11 1 20 9 26 1 21 9 27 1 22 10 30 1 23 10 31 1 24 11 28 1 25 11 29 1 26 12 13 1 27 12 32 1 28 12 33 1 29 13 15 1 30 13 34 1 31 14 16 1 32 14 35 1 33 14 36 1 34 15 37 1 35 15 38 1 36 17 18 1 37 17 19 2 38 18 20 2 39 19 21 1 40 19 41 1 41 20 22 1 42 20 42 1 43 21 22 2 44 21 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1