@MOLECULE 50308771 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 11.0131 -3.6631 1.3453 O.2 1 noname -0.2543 2 C1 11.2803 -4.8640 1.1237 C.2 1 noname 0.1210 3 N1 12.6301 -5.2169 1.0819 N.3 1 noname -0.1180 4 N2 10.2025 -5.7307 0.9405 N.3 1 noname -0.1234 5 C2 13.5690 -4.2503 1.2599 C.2 1 noname 0.0128 6 C3 8.9507 -5.2083 0.8977 C.2 1 noname -0.0032 7 C4 14.8959 -4.7144 1.2414 C.2 1 noname 0.0221 8 C5 13.3513 -2.8244 1.4653 C.2 1 noname -0.0159 9 C6 7.9912 -6.1376 1.3826 C.2 1 noname -0.0218 10 C7 8.6141 -3.8724 0.4493 C.2 1 noname -0.0218 11 N3 15.9011 -3.7888 1.4200 N.2 1 noname -0.2473 12 C8 14.3912 -1.8799 1.6484 C.2 1 noname -0.0194 13 C9 6.6344 -5.7234 1.4323 C.2 1 noname -0.0117 14 C10 7.2749 -3.4693 0.5108 C.2 1 noname -0.0117 15 C11 15.6852 -2.4366 1.6152 C.2 1 noname -0.0041 16 C12 6.2908 -4.3972 1.0007 C.2 1 noname -0.0180 17 C13 4.9367 -3.9667 1.0269 C.2 1 noname 0.0790 18 N4 4.6381 -2.6937 0.6446 N.2 1 noname -0.2469 19 N5 3.8833 -4.7729 1.3842 N.2 1 noname -0.2314 20 C14 3.4016 -2.1646 0.5602 C.2 1 noname 0.0924 21 C15 2.6170 -4.2951 1.3446 C.2 1 noname 0.1484 22 N6 3.3181 -0.9264 0.0286 N.3 1 noname -0.0765 23 C16 2.3359 -3.0017 0.9386 C.2 1 noname 0.0329 24 N7 1.4410 -4.8678 1.6279 N.3 1 noname 0.0746 25 C17 3.2579 0.2361 0.8892 C.3 1 noname 0.0282 26 C18 3.5036 -0.8410 -1.4007 C.3 1 noname 0.0282 27 N8 1.0113 -2.8431 0.9783 N.2 1 noname -0.1448 28 N9 0.5203 -3.9751 1.3969 N.2 1 noname -0.2137 29 C19 1.2374 -6.1849 2.0883 C.3 1 noname -0.0043 30 C20 4.1540 1.4008 0.3534 C.3 1 noname 0.0599 31 C21 4.8145 -0.0390 -1.6487 C.3 1 noname 0.0599 32 C22 0.3617 -6.9445 1.0897 C.3 1 noname -0.0473 33 O2 5.1076 1.0306 -0.6922 O.3 1 noname -0.3786 34 H1 12.9266 -6.1693 0.9233 H 1 noname 0.1385 35 H2 10.3273 -6.7279 0.8398 H 1 noname 0.1385 36 H3 15.1395 -5.7663 1.0922 H 1 noname 0.0856 37 H4 12.3334 -2.4347 1.4834 H 1 noname 0.0640 38 H5 8.2865 -7.1358 1.7059 H 1 noname 0.0639 39 H6 9.3620 -3.1766 0.0690 H 1 noname 0.0639 40 H7 14.2111 -0.8159 1.8017 H 1 noname 0.0639 41 H8 5.8704 -6.4110 1.7953 H 1 noname 0.0630 42 H9 7.0066 -2.4637 0.1871 H 1 noname 0.0630 43 H10 16.5559 -1.7940 1.7462 H 1 noname 0.0839 44 H11 2.2205 0.5671 0.8398 H 1 noname 0.0459 45 H12 3.6794 -0.0962 1.8378 H 1 noname 0.0459 46 H13 3.6543 -1.8640 -1.7458 H 1 noname 0.0459 47 H14 2.6646 -0.2565 -1.7783 H 1 noname 0.0459 48 H15 2.2255 -6.6451 2.0924 H 1 noname 0.0488 49 H16 0.6801 -6.0822 3.0194 H 1 noname 0.0488 50 H17 3.4875 2.1123 -0.1340 H 1 noname 0.0580 51 H18 4.7817 1.7230 1.1842 H 1 noname 0.0580 52 H19 5.6375 -0.7421 -1.5208 H 1 noname 0.0580 53 H20 4.6850 0.4817 -2.5975 H 1 noname 0.0580 54 H21 -0.3530 -7.5643 1.6312 H 1 noname 0.0247 55 H22 -0.1761 -6.2328 0.4633 H 1 noname 0.0247 56 H23 0.9902 -7.5775 0.4633 H 1 noname 0.0247 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 3 34 1 39 4 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 14 42 1 47 15 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1