@MOLECULE 50303293 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.9079 4.2820 -9.8301 O.2 1 noname -0.2544 2 C1 1.7383 4.7231 -9.8385 C.2 1 noname 0.1196 3 N1 1.2397 5.2784 -10.9514 N.3 1 noname -0.1329 4 N2 0.9832 4.6407 -8.7346 N.3 1 noname -0.1235 5 C2 1.9948 5.3609 -12.0553 C.2 1 noname -0.0537 6 C3 1.4818 4.0854 -7.6217 C.2 1 noname -0.0033 7 C4 1.4776 5.9369 -13.2098 C.2 1 noname -0.0362 8 C5 3.2954 4.8704 -12.0460 C.2 1 noname -0.0362 9 C6 2.8445 4.1604 -7.3580 C.2 1 noname -0.0218 10 C7 0.6363 3.4344 -6.7309 C.2 1 noname -0.0218 11 C8 2.2609 6.0224 -14.3549 C.2 1 noname -0.0602 12 C9 4.0787 4.9559 -13.1910 C.2 1 noname -0.0602 13 C10 3.3617 3.5844 -6.2036 C.2 1 noname -0.0118 14 C11 1.1536 2.8584 -5.5764 C.2 1 noname -0.0118 15 C12 3.5615 5.5319 -14.3455 C.2 1 noname -0.0322 16 C13 2.5163 2.9334 -5.3128 C.2 1 noname -0.0180 17 N3 4.3166 5.6143 -15.4494 N.3 1 noname -0.1451 18 C14 3.0335 2.3574 -4.1583 C.2 1 noname 0.0745 19 C15 5.0270 6.8322 -15.4430 C.3 1 noname 0.0128 20 N4 2.2160 1.7047 -3.2564 N.2 1 noname -0.2585 21 N5 4.3673 2.4165 -3.8754 N.2 1 noname -0.2430 22 C16 5.8893 6.9263 -16.7034 C.3 1 noname 0.0105 23 C17 2.6330 1.1628 -2.0569 C.2 1 noname 0.0576 24 C18 4.8490 1.8127 -2.7540 C.2 1 noname 0.1130 25 N6 6.6259 8.1892 -16.6967 N.3 1 noname -0.3080 26 N7 1.6847 0.7852 -1.1023 N.3 1 noname -0.0865 27 C19 4.0409 1.1542 -1.8347 C.2 1 noname -0.0170 28 N8 6.1051 1.7665 -2.2941 N.3 1 noname 0.0463 29 C20 7.4498 8.2791 -17.9011 C.3 1 noname -0.0136 30 C21 5.6810 9.3044 -16.6683 C.3 1 noname -0.0136 31 C22 0.4589 1.5976 -0.9619 C.3 1 noname 0.0310 32 C23 2.0010 -0.3391 -0.2175 C.3 1 noname 0.0310 33 C24 4.8877 0.7201 -0.8094 C.2 1 noname 0.0332 34 N9 6.1178 1.1272 -1.1620 N.2 1 noname -0.2893 35 C25 7.2324 2.3214 -2.9339 C.3 1 noname -0.0146 36 C26 -0.2728 1.3494 0.4076 C.3 1 noname 0.0713 37 C27 1.1958 -0.2824 1.1282 C.3 1 noname 0.0713 38 C28 7.4283 3.7635 -2.4620 C.3 1 noname -0.0473 39 O2 0.7471 1.0704 1.3975 O.3 1 noname -0.3721 40 C29 -1.0955 0.0409 0.4030 C.3 1 noname -0.0229 41 C30 -0.1329 -1.0256 0.9716 C.3 1 noname -0.0229 42 H1 0.2947 5.6348 -10.9583 H 1 noname 0.1385 43 H2 0.0382 4.9971 -8.7414 H 1 noname 0.1385 44 H3 0.4577 6.3215 -13.2172 H 1 noname 0.0639 45 H4 3.7010 4.4187 -11.1407 H 1 noname 0.0639 46 H5 3.5075 4.6709 -8.0566 H 1 noname 0.0639 47 H6 -0.4323 3.3757 -6.9377 H 1 noname 0.0639 48 H7 1.8553 6.4741 -15.2602 H 1 noname 0.0639 49 H8 5.0985 4.5712 -13.1837 H 1 noname 0.0639 50 H9 4.4303 3.6432 -5.9968 H 1 noname 0.0630 51 H10 0.4906 2.3480 -4.8779 H 1 noname 0.0630 52 H11 4.3450 4.8924 -16.1552 H 1 noname 0.1281 53 H12 4.2657 7.6106 -15.4932 H 1 noname 0.0445 54 H13 5.6911 6.7743 -14.5806 H 1 noname 0.0445 55 H14 6.6416 6.1396 -16.6466 H 1 noname 0.0443 56 H15 5.2161 6.9760 -17.5593 H 1 noname 0.0443 57 H16 7.6902 7.2757 -18.2526 H 1 noname 0.0394 58 H17 6.9021 8.8143 -18.6768 H 1 noname 0.0394 59 H18 8.3713 8.8143 -17.6719 H 1 noname 0.0394 60 H19 5.4591 9.5663 -15.6337 H 1 noname 0.0394 61 H20 6.1187 10.1645 -17.1749 H 1 noname 0.0394 62 H21 4.7607 9.0139 -17.1749 H 1 noname 0.0394 63 H22 0.8048 2.6313 -0.9614 H 1 noname 0.0462 64 H23 -0.2043 1.2452 -1.7518 H 1 noname 0.0462 65 H24 1.6685 -1.2243 -0.7596 H 1 noname 0.0462 66 H25 3.0557 -0.2144 0.0278 H 1 noname 0.0462 67 H26 4.6358 0.1676 0.0958 H 1 noname 0.0865 68 H27 8.0807 1.7318 -2.5863 H 1 noname 0.0487 69 H28 6.9811 2.3421 -3.9944 H 1 noname 0.0487 70 H29 -0.8773 2.2212 0.6577 H 1 noname 0.0616 71 H30 1.8325 -0.6443 1.9356 H 1 noname 0.0616 72 H31 7.4322 3.7918 -1.3724 H 1 noname 0.0247 73 H32 8.3781 4.1432 -2.8387 H 1 noname 0.0247 74 H33 6.6143 4.3828 -2.8387 H 1 noname 0.0247 75 H34 -1.9160 0.1603 1.1105 H 1 noname 0.0294 76 H35 -1.3043 -0.2182 -0.6350 H 1 noname 0.0294 77 H36 0.0043 -1.7958 0.2126 H 1 noname 0.0294 78 H37 -0.4811 -1.2980 1.9679 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 31 36 1 39 32 37 1 40 33 34 2 41 35 38 1 42 36 39 1 43 36 40 1 44 37 41 1 45 37 39 1 46 40 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 17 52 1 58 19 53 1 59 19 54 1 60 22 55 1 61 22 56 1 62 29 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 32 65 1 71 32 66 1 72 33 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 37 71 1 77 38 72 1 78 38 73 1 79 38 74 1 80 40 75 1 81 40 76 1 82 41 77 1 83 41 78 1 @SUBSTRUCTURE 1 noname 1