@MOLECULE 50389052 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6519 -3.6739 0.0595 S.3 1 noname -0.2163 2 C1 -0.5555 -2.2978 0.2008 C.2 1 noname 0.0283 3 C2 -0.6341 -4.9447 0.7258 C.2 1 noname 0.0112 4 C3 -0.8562 -0.9122 0.0932 C.2 1 noname 0.0224 5 C4 0.6258 -2.8913 0.6743 C.2 1 noname -0.0155 6 C5 0.5732 -4.2732 0.9562 C.2 1 noname -0.0244 7 C6 0.1119 0.1281 -0.0148 C.2 1 noname 0.0638 8 C7 -2.2211 -0.5081 0.2354 C.2 1 noname -0.0226 9 N1 1.4419 0.0822 -0.1993 N.2 1 noname -0.1724 10 C8 -0.2492 1.4830 0.1014 C.2 1 noname 0.0723 11 C9 -2.5906 0.8615 0.3387 C.2 1 noname -0.0338 12 C10 1.8550 1.3557 -0.1727 C.2 1 noname 0.1158 13 O1 0.8491 2.2485 0.0045 O.3 1 noname -0.3136 14 C11 -1.5985 1.8730 0.2916 C.2 1 noname 0.0094 15 C12 3.2591 1.7152 -0.2769 C.3 1 noname 0.0659 16 C13 3.6493 2.3539 0.9786 C.2 1 noname -0.0085 17 N2 4.0096 3.6557 0.8779 N.2 1 noname -0.2270 18 N3 3.6811 1.7362 2.2057 N.3 1 noname 0.0398 19 C14 4.4217 4.3383 1.9897 C.2 1 noname -0.0240 20 C15 4.0621 2.3963 3.3505 C.2 1 noname 0.0582 21 N4 4.9233 5.5760 1.7150 N.3 1 noname -0.1067 22 C16 4.4605 3.7461 3.2907 C.2 1 noname 0.0684 23 O2 4.0548 1.7966 4.4472 O.2 1 noname -0.2904 24 C17 4.0837 6.7601 1.8218 C.3 1 noname 0.0281 25 C18 6.2152 5.6039 1.0795 C.3 1 noname 0.0281 26 C19 4.3174 7.7948 0.6470 C.3 1 noname 0.0599 27 C20 6.0556 6.1755 -0.3673 C.3 1 noname 0.0599 28 O3 5.0710 7.2609 -0.5041 O.3 1 noname -0.3786 29 H1 -0.7374 -6.0034 0.9634 H 1 noname 0.0739 30 H2 1.5365 -2.3094 0.8157 H 1 noname 0.0637 31 H3 1.4417 -4.8075 1.3415 H 1 noname 0.0631 32 H4 -3.0033 -1.2667 0.2660 H 1 noname 0.0630 33 H5 -3.6387 1.1373 0.4546 H 1 noname 0.0623 34 H6 -1.8664 2.9241 0.3990 H 1 noname 0.0651 35 H7 3.8222 0.7852 -0.3550 H 1 noname 0.0431 36 H8 3.3389 2.4682 -1.0610 H 1 noname 0.0431 37 H9 3.4154 0.7638 2.2683 H 1 noname 0.1386 38 H10 4.7744 4.2900 4.1817 H 1 noname 0.0708 39 H11 3.0663 6.3803 1.7278 H 1 noname 0.0459 40 H12 4.4040 7.2368 2.7482 H 1 noname 0.0459 41 H13 6.8105 6.3075 1.6614 H 1 noname 0.0459 42 H14 6.5242 4.5614 1.0030 H 1 noname 0.0459 43 H15 3.3372 8.0379 0.2368 H 1 noname 0.0580 44 H16 4.9547 8.5862 1.0415 H 1 noname 0.0580 45 H17 7.0070 6.6390 -0.6285 H 1 noname 0.0580 46 H18 5.6557 5.3687 -0.9814 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 6 1 9 7 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 10 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 12 13 1 18 15 16 1 19 16 17 2 20 16 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 2 25 20 23 2 26 20 22 1 27 21 24 1 28 21 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 1 33 3 29 1 34 5 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 14 34 1 39 15 35 1 40 15 36 1 41 18 37 1 42 22 38 1 43 24 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1