@MOLECULE DB02295 72 74 1 SMALL USER_CHARGES @ATOM 1 S1 0.0489 0.0887 -0.4582 S.3 1 noname -0.1525 2 C1 1.7551 0.0832 -0.0318 C.2 1 noname 0.0996 3 C2 -0.2055 1.8292 -0.5609 C.2 1 noname 0.0923 4 N1 2.0714 1.4023 0.0108 N.2 1 noname -0.1735 5 N2 2.5283 -0.9886 0.2231 N.3 1 noname -0.0905 6 C3 1.0835 2.2997 -0.2558 C.2 1 noname 0.0739 7 C4 -1.4198 2.5762 -0.8759 C.3 1 noname 0.0551 8 C5 3.8266 -0.8199 0.7856 C.2 1 noname 0.0975 9 C6 1.3459 3.6644 -0.2269 C.2 1 noname 0.0466 10 C7 -1.9084 2.1896 -2.2733 C.3 1 noname -0.0578 11 C8 -2.5031 2.2458 0.1527 C.3 1 noname -0.0578 12 O1 4.1114 0.1932 1.4601 O.2 1 noname -0.2691 13 C9 4.8210 -1.8780 0.5460 C.2 1 noname -0.0482 14 O2 2.4950 4.0743 0.0453 O.2 1 noname -0.2840 15 N3 0.3670 4.5407 -0.4907 N.3 1 noname -0.0674 16 N4 6.0967 -1.8054 0.9606 N.3 1 noname -0.0196 17 C10 4.6028 -3.0597 -0.1318 C.2 1 noname 0.0232 18 C11 0.6332 5.9250 -0.4613 C.3 1 noname 0.0043 19 C12 6.7481 -2.9123 0.5759 C.2 1 noname -0.0650 20 C13 6.6610 -0.7353 1.6849 C.3 1 noname -0.0592 21 C14 5.8423 -3.6909 -0.1363 C.2 1 noname 0.0020 22 C15 -0.6445 6.6972 -0.7961 C.3 1 noname -0.0273 23 N5 6.2013 -4.8275 -0.7654 N.3 1 noname -0.1292 24 C16 -0.3557 8.1994 -0.7642 C.3 1 noname -0.0012 25 C17 5.7306 -5.2138 -2.0557 C.2 1 noname 0.0898 26 N6 -1.5766 8.9373 -1.0840 N.3 1 noname -0.3092 27 O3 5.4187 -4.3620 -2.9156 O.2 1 noname -0.2708 28 C18 5.6275 -6.6488 -2.3324 C.2 1 noname -0.0486 29 C19 -1.3006 10.3727 -1.0535 C.3 1 noname -0.0136 30 C20 -2.6103 8.6188 -0.1004 C.3 1 noname -0.0136 31 N7 5.0893 -7.0529 -3.4894 N.3 1 noname -0.0217 32 C21 6.0229 -7.7496 -1.5821 C.2 1 noname 0.0225 33 C22 5.1076 -8.3827 -3.5397 C.2 1 noname -0.0677 34 C23 4.5832 -6.2044 -4.4953 C.3 1 noname -0.0595 35 C24 5.6779 -8.8521 -2.3585 C.2 1 noname 0.0014 36 N8 5.8617 -10.1377 -2.0282 N.3 1 noname -0.1376 37 C25 5.0398 -11.0534 -2.4777 C.2 1 noname 0.1215 38 O4 5.2072 -12.2239 -2.1769 O.2 1 noname -0.2824 39 H1 2.1445 -1.8954 -0.0018 H 1 noname 0.1398 40 H2 -1.1612 3.6344 -0.8371 H 1 noname 0.0355 41 H3 -1.9387 1.1034 -2.3600 H 1 noname 0.0237 42 H4 -2.9074 2.5949 -2.4339 H 1 noname 0.0237 43 H5 -1.2272 2.5949 -3.0215 H 1 noname 0.0237 44 H6 -2.0995 2.3689 1.1578 H 1 noname 0.0237 45 H7 -3.3504 2.9179 0.0166 H 1 noname 0.0237 46 H8 -2.8312 1.2153 0.0166 H 1 noname 0.0237 47 H9 -0.5466 4.1678 -0.7059 H 1 noname 0.1313 48 H10 3.6667 -3.4132 -0.5641 H 1 noname 0.0661 49 H11 0.9025 6.1451 0.5717 H 1 noname 0.0433 50 H12 1.3537 6.0973 -1.2609 H 1 noname 0.0433 51 H13 7.7927 -3.1327 0.7957 H 1 noname 0.0808 52 H14 6.5601 -0.9265 2.7533 H 1 noname 0.0436 53 H15 7.7167 -0.6411 1.4307 H 1 noname 0.0436 54 H16 6.1422 0.1891 1.4307 H 1 noname 0.0436 55 H17 -0.9022 6.4481 -1.8255 H 1 noname 0.0293 56 H18 -1.3534 6.4960 0.0071 H 1 noname 0.0293 57 H19 6.8462 -5.4106 -0.2515 H 1 noname 0.1375 58 H20 -0.1052 8.4643 0.2631 H 1 noname 0.0430 59 H21 0.3460 8.4165 -1.5695 H 1 noname 0.0430 60 H22 -1.2361 10.7084 -0.0185 H 1 noname 0.0394 61 H23 -0.3561 10.5719 -1.5597 H 1 noname 0.0394 62 H24 -2.1040 10.9080 -1.5597 H 1 noname 0.0394 63 H25 -2.2065 8.7432 0.9043 H 1 noname 0.0394 64 H26 -3.4597 9.2884 -0.2362 H 1 noname 0.0394 65 H27 -2.9355 7.5873 -0.2362 H 1 noname 0.0394 66 H28 6.4985 -7.7486 -0.6014 H 1 noname 0.0661 67 H29 4.7318 -8.9687 -4.3784 H 1 noname 0.0808 68 H30 4.1749 -6.8064 -5.3070 H 1 noname 0.0436 69 H31 3.7968 -5.5753 -4.0783 H 1 noname 0.0436 70 H32 5.3868 -5.5753 -4.8783 H 1 noname 0.0436 71 H33 6.6281 -10.4195 -1.4339 H 1 noname 0.1368 72 H34 4.1891 -10.8344 -3.1229 H 1 noname 0.1234 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 9 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 19 21 2 24 21 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 2 29 25 28 1 30 26 29 1 31 26 30 1 32 28 31 1 33 28 32 2 34 31 33 1 35 31 34 1 36 32 35 1 37 33 35 2 38 35 36 1 39 36 37 1 40 37 38 2 41 5 39 1 42 7 40 1 43 10 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 11 46 1 49 15 47 1 50 17 48 1 51 18 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 20 53 1 56 20 54 1 57 22 55 1 58 22 56 1 59 23 57 1 60 24 58 1 61 24 59 1 62 29 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 32 66 1 69 33 67 1 70 34 68 1 71 34 69 1 72 34 70 1 73 36 71 1 74 37 72 1 @SUBSTRUCTURE 1 noname 1