@MOLECULE 50305652 39 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.0666 -2.9899 -1.1315 O.3 1 noname -0.3786 2 C1 2.0879 -1.9110 -0.1452 C.3 1 noname 0.0599 3 C2 1.1425 -2.8679 -2.2642 C.3 1 noname 0.0599 4 C3 0.6546 -1.5833 0.3969 C.3 1 noname 0.0282 5 C4 -0.2227 -2.1880 -1.9202 C.3 1 noname 0.0282 6 N1 -0.3747 -2.0911 -0.4842 N.3 1 noname -0.0867 7 C5 -1.4675 -2.6685 0.0267 C.2 1 noname 0.0455 8 N2 -1.4651 -4.0264 0.0615 N.2 1 noname -0.2369 9 C6 -2.6365 -1.9866 0.4406 C.2 1 noname 0.0252 10 C7 -2.5567 -4.7512 0.4565 C.2 1 noname 0.0472 11 N3 -2.9744 -0.6980 0.5313 N.3 1 noname -0.0198 12 C8 -3.7437 -2.7179 0.8051 C.2 1 noname 0.0917 13 N4 -3.7048 -4.0602 0.7990 N.2 1 noname -0.2184 14 C9 -2.5095 -6.1725 0.5170 C.2 1 noname -0.0192 15 C10 -4.2615 -0.6649 0.9472 C.2 1 noname -0.0287 16 N5 -4.7536 -1.9054 1.1216 N.2 1 noname -0.1918 17 C11 -3.6859 -6.7896 1.0521 C.2 1 noname 0.0198 18 C12 -1.4099 -6.9694 0.0299 C.2 1 noname -0.0211 19 C13 -3.7610 -8.1935 1.0175 C.2 1 noname 0.0426 20 C14 -1.4547 -8.3891 0.0794 C.2 1 noname -0.0060 21 O2 -4.8180 -8.9628 1.3332 O.3 1 noname -0.2442 22 C15 -2.6786 -8.9489 0.5467 C.2 1 noname 0.0448 23 C16 -4.4086 -10.2184 0.7493 C.3 1 noname 0.1587 24 O3 -2.9849 -10.2641 0.5397 O.3 1 noname -0.2435 25 H1 2.6715 -2.3030 0.6878 H 1 noname 0.0580 26 H2 2.4391 -1.0364 -0.6927 H 1 noname 0.0580 27 H3 1.6567 -2.2095 -2.9643 H 1 noname 0.0580 28 H4 0.9215 -3.8974 -2.5462 H 1 noname 0.0580 29 H5 0.5190 -2.1300 1.3301 H 1 noname 0.0459 30 H6 0.5310 -0.5005 0.3768 H 1 noname 0.0459 31 H7 -0.1861 -1.1586 -2.2764 H 1 noname 0.0459 32 H8 -1.0224 -2.8509 -2.2507 H 1 noname 0.0459 33 H9 -2.3778 0.0909 0.3270 H 1 noname 0.1539 34 H10 -4.8313 0.2480 1.1203 H 1 noname 0.1014 35 H11 -4.5033 -6.2057 1.4750 H 1 noname 0.0658 36 H12 -0.5246 -6.4877 -0.3852 H 1 noname 0.0631 37 H13 -0.6080 -9.0066 -0.2206 H 1 noname 0.0651 38 H14 -4.6338 -10.9887 1.4869 H 1 noname 0.0892 39 H15 -4.8647 -10.2610 -0.2398 H 1 noname 0.0892 @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 1 24 19 22 2 25 20 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 2 25 1 30 2 26 1 31 3 27 1 32 3 28 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 11 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 20 37 1 42 23 38 1 43 23 39 1 @SUBSTRUCTURE 1 noname 1