@MOLECULE 172253 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.9479 2.3759 2.7721 O.2 1 noname -0.2840 2 C1 3.5105 3.2085 2.0286 C.2 1 noname 0.0437 3 N1 2.7117 4.0956 1.1446 N.3 1 noname -0.0555 4 C2 4.9818 3.3295 2.0119 C.2 1 noname 0.0451 5 C3 1.3609 3.6137 0.7607 C.3 1 noname 0.0298 6 C4 3.1282 5.4615 0.6993 C.3 1 noname 0.0298 7 N2 5.6554 3.7550 0.8876 N.2 1 noname -0.2120 8 C5 5.6462 3.0527 3.2322 C.2 1 noname 0.0166 9 C6 1.3329 3.6297 -0.7936 C.3 1 noname 0.0600 10 C7 3.0738 5.4240 -0.8564 C.3 1 noname 0.0600 11 C8 7.0009 4.0220 0.8900 C.2 1 noname 0.0231 12 C9 7.0310 3.3361 3.2277 C.2 1 noname -0.0140 13 O2 1.8060 4.8938 -1.3450 O.3 1 noname -0.3786 14 C10 7.7638 3.8505 2.1140 C.2 1 noname 0.0055 15 C11 9.1938 4.1813 2.2658 C.2 1 noname -0.0046 16 C12 10.0642 3.7237 3.3513 C.2 1 noname 0.0151 17 C13 9.7515 5.0388 1.2548 C.2 1 noname -0.0191 18 C14 9.7688 2.9614 4.4017 C.1 1 noname -0.0193 19 C15 11.4257 4.1036 3.3527 C.2 1 noname 0.0208 20 C16 11.1187 5.3945 1.3063 C.2 1 noname -0.0090 21 C17 9.5424 2.2795 5.3725 C.1 1 noname -0.0287 22 N3 11.8763 4.9068 2.3406 N.2 1 noname -0.2580 23 C18 12.3282 3.6506 4.4071 C.3 1 noname 0.0382 24 C19 9.2761 1.5263 6.4355 C.2 1 noname -0.0258 25 C20 7.9196 1.2774 6.8124 C.2 1 noname 0.0129 26 C21 10.3266 0.9458 7.2207 C.2 1 noname -0.0244 27 N4 7.6983 0.4848 7.9224 N.2 1 noname -0.2633 28 C22 10.0745 0.1306 8.3630 C.2 1 noname -0.0315 29 C23 8.7035 -0.0773 8.6836 C.2 1 noname 0.0172 30 N5 8.3827 -0.8321 9.7433 N.3 1 noname -0.1209 31 H1 1.2889 2.5782 1.0933 H 1 noname 0.0459 32 H2 0.6471 4.3534 1.1232 H 1 noname 0.0459 33 H3 2.3665 6.1574 1.0510 H 1 noname 0.0459 34 H4 4.1672 5.5922 1.0017 H 1 noname 0.0459 35 H5 5.1320 2.6529 4.1062 H 1 noname 0.0647 36 H6 2.0513 2.8861 -1.1387 H 1 noname 0.0580 37 H7 0.2891 3.5624 -1.1001 H 1 noname 0.0580 38 H8 3.1038 6.4550 -1.2090 H 1 noname 0.0580 39 H9 3.8267 4.7110 -1.1923 H 1 noname 0.0580 40 H10 7.4472 4.3580 -0.0459 H 1 noname 0.0846 41 H11 7.5747 3.1434 4.1526 H 1 noname 0.0630 42 H12 9.1331 5.4221 0.4431 H 1 noname 0.0645 43 H13 11.5829 6.0368 0.5580 H 1 noname 0.0839 44 H14 12.3455 2.5610 4.4273 H 1 noname 0.0296 45 H15 13.3326 4.0264 4.2120 H 1 noname 0.0296 46 H16 11.9803 4.0264 5.3694 H 1 noname 0.0296 47 H17 7.0701 1.6842 6.2638 H 1 noname 0.0853 48 H18 11.3623 1.1325 6.9368 H 1 noname 0.0637 49 H19 10.8794 -0.3064 8.9540 H 1 noname 0.0656 50 H20 9.0989 -1.1166 10.3961 H 1 noname 0.1257 51 H21 7.4246 -1.1166 9.8892 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 17 42 1 46 20 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1