@MOLECULE 50400334 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 2.0484 3.8477 -1.5238 S.3 1 noname -0.1597 2 N1 1.9016 5.5234 -1.7705 N.2 1 noname -0.2020 3 C1 0.3342 3.6164 -1.2505 C.2 1 noname 0.1331 4 C2 0.6103 5.8416 -1.5268 C.2 1 noname 0.0895 5 N2 -0.2434 4.8314 -1.2324 N.2 1 noname -0.1862 6 N3 -0.3417 2.4720 -1.3936 N.3 1 noname -0.0555 7 C3 0.1514 7.2266 -1.5790 C.3 1 noname 0.0744 8 C4 -0.9838 1.8489 -0.2621 C.3 1 noname 0.0482 9 C5 -0.4914 2.1155 -2.7791 C.3 1 noname 0.0100 10 C6 -1.7396 0.6164 -0.5887 C.2 1 noname 0.0198 11 C7 -1.0759 0.7271 -3.0740 C.3 1 noname 0.0350 12 N4 -2.4485 -0.0115 0.3951 N.2 1 noname -0.2497 13 C8 -1.7429 0.0915 -1.9130 C.2 1 noname -0.0009 14 C9 -3.1432 -1.1716 0.1819 C.2 1 noname 0.0611 15 C10 -2.4528 -1.1204 -2.1139 C.2 1 noname 0.0397 16 N5 -3.0857 -1.6880 -1.0691 N.2 1 noname -0.2328 17 C11 -3.9404 -1.8681 1.1424 C.2 1 noname -0.0187 18 N6 -2.6662 -1.7488 -3.3211 N.3 1 noname -0.0908 19 C12 -4.6727 -3.0696 0.7801 C.2 1 noname -0.0130 20 C13 -4.0190 -1.3677 2.4918 C.2 1 noname -0.0130 21 C14 -1.6783 -2.6364 -3.9174 C.3 1 noname 0.0365 22 C15 -3.9558 -1.5773 -3.9532 C.3 1 noname 0.0284 23 C16 -5.4575 -3.7660 1.7458 C.2 1 noname -0.0225 24 C17 -4.8012 -2.0550 3.4700 C.2 1 noname -0.0225 25 C18 -2.3108 -3.9554 -4.4749 C.3 1 noname 0.0625 26 C19 -0.6104 -2.9826 -2.8778 C.3 1 noname -0.0469 27 C20 -4.6620 -2.9520 -4.1245 C.3 1 noname 0.0599 28 C21 -5.5011 -3.2403 3.0741 C.2 1 noname -0.0044 29 O1 -3.7558 -4.1041 -4.2499 O.3 1 noname -0.3783 30 N7 -6.2314 -3.8871 3.9927 N.3 1 noname -0.1344 31 C22 -5.8724 -3.8479 5.2831 C.2 1 noname 0.0382 32 O2 -6.5537 -4.4512 6.1401 O.2 1 noname -0.2747 33 N8 -4.7830 -3.1618 5.6549 N.3 1 noname -0.0587 34 C23 -4.4053 -3.1205 7.0127 C.3 1 noname 0.0011 35 C24 -3.1376 -2.2772 7.1640 C.3 1 noname -0.0521 36 H1 0.0257 7.6062 -0.5651 H 1 noname 0.0312 37 H2 0.8878 7.8338 -2.1056 H 1 noname 0.0312 38 H3 -0.8018 7.2739 -2.1056 H 1 noname 0.0312 39 H4 -0.1698 1.5423 0.3948 H 1 noname 0.0502 40 H5 -1.7195 2.5749 0.0841 H 1 noname 0.0502 41 H6 -1.2097 2.8416 -3.1597 H 1 noname 0.0439 42 H7 0.5302 2.1089 -3.1591 H 1 noname 0.0439 43 H8 -1.8665 0.8750 -3.8096 H 1 noname 0.0331 44 H9 -0.2305 0.0791 -3.3053 H 1 noname 0.0331 45 H10 -4.6326 -3.4570 -0.2379 H 1 noname 0.0630 46 H11 -3.4825 -0.4621 2.7749 H 1 noname 0.0630 47 H12 -1.2599 -2.0477 -4.7338 H 1 noname 0.0492 48 H13 -4.5434 -0.9852 -3.2516 H 1 noname 0.0459 49 H14 -3.7390 -1.1871 -4.9476 H 1 noname 0.0459 50 H15 -6.0053 -4.6694 1.4778 H 1 noname 0.0639 51 H16 -4.8624 -1.6841 4.4932 H 1 noname 0.0639 52 H17 -2.2107 -3.9176 -5.5597 H 1 noname 0.0582 53 H18 -1.8660 -4.7781 -3.9150 H 1 noname 0.0582 54 H19 -1.0210 -2.8495 -1.8769 H 1 noname 0.0247 55 H20 -0.2992 -4.0191 -3.0080 H 1 noname 0.0247 56 H21 0.2498 -2.3259 -3.0080 H 1 noname 0.0247 57 H22 -5.2130 -3.1374 -3.2025 H 1 noname 0.0580 58 H23 -5.1903 -2.9155 -5.0772 H 1 noname 0.0580 59 H24 -7.0525 -4.4042 3.7125 H 1 noname 0.1384 60 H25 -4.2608 -2.6887 4.9313 H 1 noname 0.1323 61 H26 -5.2190 -2.6053 7.5231 H 1 noname 0.0430 62 H27 -4.1620 -4.1499 7.2759 H 1 noname 0.0430 63 H28 -2.9212 -2.1332 8.2226 H 1 noname 0.0243 64 H29 -2.3014 -2.7898 6.6886 H 1 noname 0.0243 65 H30 -3.2873 -1.3078 6.6886 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 5 1 8 6 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 15 16 1 21 17 19 2 22 17 20 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 2 31 24 28 1 32 25 29 1 33 27 29 1 34 28 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 11 43 1 48 11 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 30 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1