@MOLECULE DB00786 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8011 -6.5491 -1.5234 O.2 1 noname -0.2908 2 C1 -4.5247 -5.8034 -0.5591 C.2 1 noname 0.0454 3 N1 -5.3336 -5.7608 0.5083 N.3 1 noname -0.0768 4 C2 -3.3204 -4.9789 -0.5957 C.3 1 noname 0.0925 5 C3 -6.7156 -5.9949 0.3553 C.3 1 noname -0.0088 6 N2 -3.6786 -3.6189 -0.4939 N.3 1 noname -0.0698 7 C4 -2.4089 -5.3551 0.5741 C.3 1 noname -0.0139 8 C5 -2.7293 -2.6733 -0.5060 C.2 1 noname 0.0436 9 C6 -2.0202 -6.8308 0.4636 C.3 1 noname -0.0582 10 C7 -3.1482 -5.1198 1.8928 C.3 1 noname -0.0582 11 C8 -1.1468 -4.4910 0.5357 C.3 1 noname -0.0582 12 O2 -1.6653 -2.8638 -1.1339 O.2 1 noname -0.2941 13 C9 -2.9377 -1.4204 0.2141 C.3 1 noname 0.0675 14 C10 -2.4177 -1.5627 1.6460 C.3 1 noname 0.1403 15 C11 -2.1819 -0.2938 -0.4933 C.3 1 noname -0.0368 16 O3 -3.1191 -2.6083 2.3026 O.3 1 noname -0.3828 17 C12 -2.6261 -0.3098 2.3661 C.2 1 noname 0.0975 18 C13 -2.7018 -0.1516 -1.9252 C.3 1 noname -0.0462 19 O4 -1.6487 0.3084 2.8405 O.2 1 noname -0.2720 20 N3 -3.8651 0.1773 2.5185 N.3 1 noname 0.0199 21 C14 -1.9461 0.9751 -2.6326 C.3 1 noname -0.0627 22 C15 -4.1958 0.1769 -1.8951 C.3 1 noname -0.0627 23 O5 -4.0506 1.2928 3.1597 O.3 1 noname -0.3178 24 H1 -4.9131 -5.5578 1.4039 H 1 noname 0.1306 25 H2 -2.8376 -5.0968 -1.5658 H 1 noname 0.0571 26 H3 -7.1817 -6.0738 1.3375 H 1 noname 0.0396 27 H4 -7.1654 -5.1684 -0.1949 H 1 noname 0.0396 28 H5 -6.8681 -6.9234 -0.1949 H 1 noname 0.0396 29 H6 -4.6381 -3.3149 -0.4103 H 1 noname 0.1318 30 H7 -1.9089 -7.2530 1.4624 H 1 noname 0.0236 31 H8 -2.7979 -7.3720 -0.0751 H 1 noname 0.0236 32 H9 -1.0767 -6.9186 -0.0751 H 1 noname 0.0236 33 H10 -3.4010 -6.0794 2.3438 H 1 noname 0.0236 34 H11 -2.5088 -4.5562 2.5723 H 1 noname 0.0236 35 H12 -4.0614 -4.5562 1.7019 H 1 noname 0.0236 36 H13 -0.8259 -4.2713 1.5540 H 1 noname 0.0236 37 H14 -0.3550 -5.0275 0.0129 H 1 noname 0.0236 38 H15 -1.3606 -3.5588 0.0129 H 1 noname 0.0236 39 H16 -4.0102 -1.2264 0.2110 H 1 noname 0.0429 40 H17 -1.3596 -1.8213 1.6869 H 1 noname 0.0707 41 H18 -2.4354 0.6300 0.0267 H 1 noname 0.0278 42 H19 -1.1414 -0.6103 -0.5663 H 1 noname 0.0278 43 H20 -3.0441 -2.4964 3.2531 H 1 noname 0.2111 44 H21 -2.5463 -1.0869 -2.4628 H 1 noname 0.0297 45 H22 -4.6709 -0.3034 2.1446 H 1 noname 0.1642 46 H23 -1.5019 1.6372 -1.8894 H 1 noname 0.0233 47 H24 -1.1599 0.5495 -3.2562 H 1 noname 0.0233 48 H25 -2.6381 1.5411 -3.2562 H 1 noname 0.0233 49 H26 -4.5308 0.2506 -0.8604 H 1 noname 0.0233 50 H27 -4.3694 1.1263 -2.4016 H 1 noname 0.0233 51 H28 -4.7517 -0.6121 -2.4016 H 1 noname 0.0233 52 H29 -4.0231 1.1271 4.1049 H 1 noname 0.2380 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 13 14 1 14 13 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 17 19 2 19 17 20 1 20 18 21 1 21 18 22 1 22 20 23 1 23 3 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 9 30 1 30 9 31 1 31 9 32 1 32 10 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 11 38 1 38 13 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 18 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 52 1 @SUBSTRUCTURE 1 noname 1