@MOLECULE 50043386 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1491 0.0593 -3.6020 S 1 noname -0.0620 2 O1 -0.3521 0.3682 -4.9428 O.2 1 noname -0.1933 3 O2 -0.1867 0.2673 -2.3536 O.2 1 noname -0.1933 4 N1 -2.5016 1.1336 -3.4738 N.3 1 noname 0.0093 5 C1 -1.7351 -1.6424 -3.6309 C.3 1 noname 0.0604 6 C2 -2.0096 2.5443 -3.3571 C.3 1 noname 0.0167 7 C3 -3.4489 0.6216 -2.4329 C.3 1 noname 0.0167 8 C4 -2.0101 3.1674 -1.9399 C.3 1 noname -0.0319 9 C5 -4.2317 1.6890 -1.6485 C.3 1 noname -0.0319 10 C6 -3.2433 2.7495 -1.0765 C.3 1 noname -0.0104 11 C7 -2.8579 2.4847 0.3409 C.2 1 noname 0.0102 12 C8 -2.6039 3.4368 1.3082 C.2 1 noname -0.0525 13 C9 -2.7381 1.2486 0.9989 C.2 1 noname 0.0238 14 N2 -2.4232 2.7838 2.4679 N.3 1 noname -0.0103 15 C10 -2.5237 4.9124 1.1883 C.3 1 noname 0.0438 16 N3 -2.4897 1.5055 2.2876 N.2 1 noname -0.2933 17 C11 -2.1678 3.3606 3.7498 C.3 1 noname -0.0183 18 N4 -2.0101 5.5083 2.4084 N.3 1 noname -0.1218 19 C12 -2.2993 4.9069 3.7253 C.3 1 noname 0.0297 20 C13 -1.3582 6.7057 2.2080 C.2 1 noname -0.0112 21 C14 -1.4779 5.3607 4.9438 C.3 1 noname -0.0475 22 C15 0.0579 6.7730 1.9880 C.2 1 noname -0.0384 23 C16 -2.1249 7.9085 2.1443 C.2 1 noname -0.0640 24 C17 0.6317 8.0033 1.6619 C.2 1 noname 0.0705 25 C18 1.0765 5.8330 2.0078 C.2 1 noname -0.0345 26 C19 -1.4850 9.1271 1.8149 C.2 1 noname -0.0113 27 N5 -0.1318 9.1284 1.5761 N.2 1 noname -0.2888 28 N6 1.9533 7.8472 1.4767 N.3 1 noname -0.0354 29 C20 2.2371 6.5471 1.6860 C.2 1 noname -0.1152 30 H1 -1.8588 -2.0015 -2.6092 H 1 noname 0.0440 31 H2 -2.6922 -1.6883 -4.1505 H 1 noname 0.0440 32 H3 -1.0092 -2.2679 -4.1505 H 1 noname 0.0440 33 H4 -0.9639 2.4952 -3.6606 H 1 noname 0.0445 34 H5 -2.7195 3.1306 -3.9405 H 1 noname 0.0445 35 H6 -4.1943 0.0538 -2.9898 H 1 noname 0.0445 36 H7 -2.8150 0.1191 -1.7023 H 1 noname 0.0445 37 H8 -1.1354 2.7564 -1.4359 H 1 noname 0.0286 38 H9 -2.0972 4.2434 -2.0900 H 1 noname 0.0286 39 H10 -4.8653 2.2025 -2.3717 H 1 noname 0.0286 40 H11 -4.6803 1.1799 -0.7955 H 1 noname 0.0286 41 H12 -3.8649 3.6447 -1.0589 H 1 noname 0.0354 42 H13 -2.8244 0.2477 0.5760 H 1 noname 0.0859 43 H14 -1.7861 5.1262 0.4147 H 1 noname 0.0499 44 H15 -3.5457 5.2761 1.0822 H 1 noname 0.0499 45 H16 -2.9575 2.9701 4.3916 H 1 noname 0.0506 46 H17 -1.1257 3.1191 3.9595 H 1 noname 0.0506 47 H18 -3.3115 5.3070 3.7855 H 1 noname 0.0485 48 H19 -1.1144 4.4861 5.4831 H 1 noname 0.0247 49 H20 -0.6307 5.9589 4.6085 H 1 noname 0.0247 50 H21 -2.1066 5.9589 5.6034 H 1 noname 0.0247 51 H22 -3.1959 7.8964 2.3467 H 1 noname 0.0655 52 H23 0.9851 4.7692 2.2274 H 1 noname 0.0644 53 H24 -2.0348 10.0657 1.7451 H 1 noname 0.0840 54 H25 2.6108 8.5720 1.2267 H 1 noname 0.1537 55 H26 3.2446 6.1384 1.6075 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 15 18 1 20 19 17 1 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 24 27 2 30 24 28 1 31 25 29 2 32 26 27 1 33 28 29 1 34 5 30 1 35 5 31 1 36 5 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 9 40 1 45 10 41 1 46 13 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 17 46 1 51 19 47 1 52 21 48 1 53 21 49 1 54 21 50 1 55 23 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1