@MOLECULE 50302293 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.4997 2.8975 9.7147 O.3 1 noname -0.3786 2 C1 2.0893 3.2761 9.6986 C.3 1 noname 0.0600 3 C2 3.9183 1.7052 8.9782 C.3 1 noname 0.0600 4 C3 1.4980 3.3010 8.2440 C.3 1 noname 0.0296 5 C4 3.1010 1.4199 7.6780 C.3 1 noname 0.0296 6 N1 2.3795 2.6236 7.2958 N.3 1 noname -0.0534 7 C5 2.6532 3.1683 6.0769 C.2 1 noname 0.0944 8 N2 3.9504 3.3590 5.7677 N.2 1 noname -0.2524 9 N3 1.7173 3.6001 5.1735 N.2 1 noname -0.2463 10 C6 4.3612 3.8449 4.5792 C.2 1 noname 0.0944 11 C7 2.0717 4.1764 3.9821 C.2 1 noname 0.1026 12 N4 3.4025 4.2225 3.6970 N.2 1 noname -0.2463 13 N5 5.6937 4.0260 4.3677 N.3 1 noname -0.0534 14 N6 1.2003 4.9069 3.1795 N.3 1 noname -0.0215 15 C8 6.3140 3.4994 3.1655 C.3 1 noname 0.0296 16 C9 6.5007 4.6220 5.4236 C.3 1 noname 0.0296 17 C10 1.3969 5.3396 1.9151 C.2 1 noname -0.0279 18 C11 0.0164 5.4476 3.5385 C.2 1 noname -0.0578 19 C12 7.6383 2.7438 3.5004 C.3 1 noname 0.0600 20 C13 7.4819 3.5168 5.9296 C.3 1 noname 0.0600 21 N7 0.3544 6.0616 1.4635 N.2 1 noname -0.2226 22 C14 -0.5157 6.1475 2.4680 C.2 1 noname 0.0309 23 O2 7.8132 2.4938 4.9323 O.3 1 noname -0.3786 24 C15 -1.7340 6.8165 2.4463 C.2 1 noname -0.0240 25 C16 -2.1421 7.4801 1.2951 C.2 1 noname -0.0061 26 C17 -2.5442 6.8218 3.5757 C.2 1 noname -0.0061 27 C18 -3.3603 8.1490 1.2734 C.2 1 noname 0.0403 28 C19 -3.7624 7.4908 3.5540 C.2 1 noname 0.0403 29 O3 -3.7566 8.7936 0.1553 O.3 1 noname -0.2650 30 C20 -4.1705 8.1544 2.4028 C.2 1 noname 0.0576 31 O4 -4.5492 7.4960 4.6510 O.3 1 noname -0.2650 32 C21 -3.2909 10.1345 0.1917 C.3 1 noname 0.0424 33 O5 -5.3536 8.8041 2.3818 O.3 1 noname -0.2652 34 C22 -4.2205 8.6128 5.4640 C.3 1 noname 0.0424 35 H1 1.5809 2.4821 10.2457 H 1 noname 0.0580 36 H2 2.0702 4.2978 10.0779 H 1 noname 0.0580 37 H3 4.9403 1.9239 8.6687 H 1 noname 0.0580 38 H4 3.7211 0.8811 9.6639 H 1 noname 0.0580 39 H5 0.5821 2.7101 8.2499 H 1 noname 0.0459 40 H6 1.4743 4.3399 7.9151 H 1 noname 0.0459 41 H7 3.8073 1.2319 6.8693 H 1 noname 0.0459 42 H8 2.3351 0.6816 7.9154 H 1 noname 0.0459 43 H9 5.6046 2.7689 2.7766 H 1 noname 0.0459 44 H10 6.5735 4.3764 2.5724 H 1 noname 0.0459 45 H11 7.0852 5.4106 4.9495 H 1 noname 0.0459 46 H12 5.8106 4.8658 6.2313 H 1 noname 0.0459 47 H13 2.2915 5.1308 1.3285 H 1 noname 0.1020 48 H14 -0.4334 5.3377 4.5253 H 1 noname 0.0820 49 H15 7.5655 1.7527 3.0525 H 1 noname 0.0580 50 H16 8.4626 3.4042 3.2313 H 1 noname 0.0580 51 H17 8.4316 4.0086 6.1404 H 1 noname 0.0580 52 H18 6.9643 2.9704 6.7180 H 1 noname 0.0580 53 H19 -1.5067 7.4759 0.4094 H 1 noname 0.0658 54 H20 -2.2242 6.3015 4.4784 H 1 noname 0.0658 55 H21 -3.1804 10.4527 1.2284 H 1 noname 0.0535 56 H22 -2.3267 10.1981 -0.3126 H 1 noname 0.0535 57 H23 -4.0082 10.7820 -0.3126 H 1 noname 0.0535 58 H24 -5.6465 8.9649 3.2817 H 1 noname 0.2184 59 H25 -4.3025 8.3342 6.5146 H 1 noname 0.0535 60 H26 -3.1995 8.9295 5.2508 H 1 noname 0.0535 61 H27 -4.9071 9.4321 5.2508 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 23 1 26 21 22 1 27 22 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 31 1 35 28 30 1 36 29 32 1 37 30 33 1 38 31 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 25 53 1 58 26 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1