@MOLECULE 50304675 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.0741 -0.4381 -3.5381 S.3 1 noname -0.2070 2 C1 3.3523 1.1161 -3.1373 C.2 1 noname -0.0029 3 C2 5.0929 0.0694 -4.8956 C.2 1 noname 0.0392 4 C3 2.4353 1.5592 -2.1757 C.2 1 noname 0.0721 5 C4 3.9875 2.0073 -4.0088 C.2 1 noname 0.0846 6 C5 4.8737 1.4563 -4.9661 C.2 1 noname 0.0317 7 N1 2.2987 2.9005 -2.0649 N.2 1 noname -0.2340 8 N2 1.7809 0.7952 -1.2833 N.3 1 noname -0.0826 9 N3 3.7655 3.3257 -3.8276 N.2 1 noname -0.2436 10 C6 2.9607 3.8023 -2.8113 C.2 1 noname 0.0780 11 C7 0.3468 1.0599 -1.0953 C.3 1 noname 0.0311 12 C8 2.6311 -0.0682 -0.4597 C.3 1 noname 0.0311 13 C9 2.7887 5.1642 -2.4743 C.2 1 noname -0.0181 14 C10 -0.1595 0.4014 0.2213 C.3 1 noname 0.0713 15 C11 1.8546 -0.5904 0.7839 C.3 1 noname 0.0713 16 C12 3.5396 6.0856 -3.2565 C.2 1 noname -0.0118 17 C13 1.9096 5.5950 -1.4083 C.2 1 noname -0.0118 18 O1 0.9124 0.4269 1.1997 O.3 1 noname -0.3721 19 C14 -0.3952 -1.0983 -0.0137 C.3 1 noname -0.0229 20 C15 0.9310 -1.7628 0.4149 C.3 1 noname -0.0229 21 C16 3.4215 7.4538 -2.9858 C.2 1 noname -0.0218 22 C17 1.7733 6.9777 -1.1311 C.2 1 noname -0.0218 23 C18 2.5290 7.8786 -1.9259 C.2 1 noname -0.0033 24 N4 2.2780 9.1563 -1.5785 N.3 1 noname -0.1234 25 C19 2.3772 10.1461 -2.5612 C.2 1 noname 0.1210 26 O2 2.5702 9.7562 -3.7331 O.2 1 noname -0.2543 27 N5 2.2827 11.5262 -2.3670 N.3 1 noname -0.1180 28 C20 2.4369 12.3475 -3.4372 C.2 1 noname 0.0128 29 C21 2.2708 13.7160 -3.1344 C.2 1 noname 0.0221 30 C22 2.7400 11.9933 -4.8162 C.2 1 noname -0.0159 31 N6 2.4052 14.6196 -4.1635 N.2 1 noname -0.2473 32 C23 2.8756 12.9305 -5.8664 C.2 1 noname -0.0194 33 C24 2.6914 14.2792 -5.4693 C.2 1 noname -0.0041 34 H1 5.7708 -0.4121 -5.6003 H 1 noname 0.0740 35 H2 5.3638 2.0707 -5.7213 H 1 noname 0.0654 36 H3 0.2620 2.1401 -0.9767 H 1 noname 0.0462 37 H4 -0.1536 0.5619 -1.9258 H 1 noname 0.0462 38 H5 2.8630 -0.9287 -1.0872 H 1 noname 0.0462 39 H6 3.4336 0.5755 -0.0993 H 1 noname 0.0462 40 H7 -1.0346 0.9332 0.5948 H 1 noname 0.0616 41 H8 2.5701 -0.8314 1.5701 H 1 noname 0.0616 42 H9 4.1990 5.7466 -4.0555 H 1 noname 0.0630 43 H10 1.3482 4.8756 -0.8121 H 1 noname 0.0630 44 H11 -1.1733 -1.4255 0.6760 H 1 noname 0.0294 45 H12 -0.5173 -1.2525 -1.0858 H 1 noname 0.0294 46 H13 1.3551 -2.2564 -0.4596 H 1 noname 0.0294 47 H14 0.7402 -2.3334 1.3237 H 1 noname 0.0294 48 H15 4.0023 8.1613 -3.5776 H 1 noname 0.0639 49 H16 1.1143 7.3336 -0.3392 H 1 noname 0.0639 50 H17 2.0262 9.3631 -0.6225 H 1 noname 0.1385 51 H18 2.1039 11.9281 -1.4578 H 1 noname 0.1385 52 H19 2.0437 14.0674 -2.1279 H 1 noname 0.0856 53 H20 2.8758 10.9452 -5.0831 H 1 noname 0.0640 54 H21 3.1023 12.6390 -6.8919 H 1 noname 0.0639 55 H22 2.7731 15.0865 -6.1971 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 2 31 25 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 3 34 1 40 6 35 1 41 11 36 1 42 11 37 1 43 12 38 1 44 12 39 1 45 14 40 1 46 15 41 1 47 16 42 1 48 17 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 27 51 1 57 29 52 1 58 30 53 1 59 32 54 1 60 33 55 1 @SUBSTRUCTURE 1 noname 1