@MOLECULE 50315725 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.9476 -1.8736 -1.1262 O.3 1 noname -0.3786 2 C1 2.1539 -2.2780 -0.4124 C.3 1 noname 0.0599 3 C2 -0.2698 -1.4898 -0.4175 C.3 1 noname 0.0599 4 C3 1.9670 -2.8619 1.0322 C.3 1 noname 0.0282 5 C4 -0.2570 -1.6635 1.1463 C.3 1 noname 0.0282 6 N1 0.5751 -2.8071 1.4553 N.3 1 noname -0.0885 7 C5 -0.0544 -3.8554 2.0700 C.2 1 noname 0.0348 8 N2 -0.8836 -4.6419 1.3041 N.2 1 noname -0.2405 9 C6 0.0146 -4.1151 3.4675 C.2 1 noname -0.0028 10 C7 -1.6627 -5.6424 1.8069 C.2 1 noname 0.0368 11 N3 0.6938 -3.5535 4.4839 N.3 1 noname -0.0464 12 C8 -0.7964 -5.1355 3.9580 C.2 1 noname 0.0378 13 N4 -1.6114 -5.8715 3.1543 N.2 1 noname -0.2508 14 C9 -2.4802 -6.4025 0.9787 C.2 1 noname -0.0157 15 C10 0.3426 -4.2060 5.6146 C.2 1 noname -0.0909 16 C11 -0.5917 -5.2069 5.3339 C.2 1 noname -0.0006 17 C12 -3.2643 -7.4163 1.5168 C.2 1 noname -0.0115 18 C13 -2.5137 -6.1489 -0.3875 C.2 1 noname -0.0225 19 C14 -4.0819 -8.1764 0.6886 C.2 1 noname -0.0308 20 C15 -3.3312 -6.9090 -1.2157 C.2 1 noname -0.0456 21 C16 -4.1153 -7.9228 -0.6776 C.2 1 noname -0.0340 22 C17 -4.9055 -9.2413 1.2538 C.3 1 noname 0.0683 23 O2 -4.0707 -10.2004 1.8858 O.3 1 noname -0.3915 24 H1 2.5558 -3.0850 -1.0251 H 1 noname 0.0580 25 H2 2.7109 -1.3476 -0.3028 H 1 noname 0.0580 26 H3 -0.3570 -0.4213 -0.6143 H 1 noname 0.0580 27 H4 -1.0214 -2.1783 -0.8040 H 1 noname 0.0580 28 H5 2.2076 -3.9243 0.9934 H 1 noname 0.0459 29 H6 2.4974 -2.2080 1.7245 H 1 noname 0.0459 30 H7 0.2475 -0.8031 1.5859 H 1 noname 0.0459 31 H8 -1.2617 -1.9317 1.4729 H 1 noname 0.0459 32 H9 1.3456 -2.7854 4.4115 H 1 noname 0.1523 33 H10 0.7483 -3.9635 6.5968 H 1 noname 0.0789 34 H11 -1.0602 -5.8954 6.0372 H 1 noname 0.0659 35 H12 -3.2381 -7.6152 2.5882 H 1 noname 0.0634 36 H13 -1.8988 -5.3539 -0.8094 H 1 noname 0.0630 37 H14 -3.3574 -6.7101 -2.2871 H 1 noname 0.0622 38 H15 -4.7564 -8.5188 -1.3271 H 1 noname 0.0626 39 H16 -5.5122 -8.7966 2.0426 H 1 noname 0.0614 40 H17 -5.3857 -9.7551 0.4210 H 1 noname 0.0614 41 H18 -4.1471 -10.1127 2.8387 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 21 1 26 22 23 1 27 2 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 11 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1