@MOLECULE 101327760 67 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.3639 0.2254 -0.0475 O.3 1 noname -0.3949 2 N1 1.7453 0.0122 0.2632 N.3 1 noname -0.1196 3 N2 -0.0185 1.1188 -0.1875 N.2 1 noname -0.2673 4 C1 -1.6770 -0.2700 7.5972 C.3 1 noname -0.0533 5 C2 -0.8603 0.6551 6.6927 C.3 1 noname -0.0533 6 C3 -1.7002 0.2965 9.0183 C.3 1 noname -0.0533 7 C4 -0.8370 0.0886 5.2716 C.3 1 noname -0.0533 8 C5 -2.5169 -0.6286 9.9228 C.3 1 noname -0.0533 9 C6 -0.0203 1.0136 4.3671 C.3 1 noname -0.0529 10 C7 -2.5402 -0.0620 11.3439 C.3 1 noname -0.0533 11 C8 0.0030 0.4471 2.9461 C.3 1 noname -0.0467 12 C9 -3.3569 -0.9871 12.2484 C.3 1 noname -0.0533 13 C10 0.8196 1.3722 2.0416 C.3 1 noname -0.0002 14 C11 -3.3802 -0.4206 13.6694 C.3 1 noname -0.0533 15 C12 0.8414 0.8427 0.7134 C.2 1 noname -0.0693 16 C13 -4.1968 -1.3457 14.5739 C.3 1 noname -0.0533 17 C14 1.4973 -0.3268 -1.0791 C.3 1 noname 0.0240 18 C15 0.2332 0.4741 -1.3818 C.3 1 noname 0.0537 19 C16 -4.2201 -0.7792 15.9950 C.3 1 noname -0.0530 20 C17 3.0212 0.6026 0.3709 C.3 1 noname 0.0275 21 C18 -5.0368 -1.7043 16.8995 C.3 1 noname -0.0498 22 C19 4.0790 -0.3692 -0.1559 C.3 1 noname 0.0564 23 C20 -5.0601 -1.1377 18.3206 C.3 1 noname -0.0353 24 C21 -5.8234 -2.0024 19.1660 C.2 1 noname -0.0956 25 C22 -5.9796 -1.7059 20.4531 C.2 1 noname -0.0991 26 H1 -2.6963 -0.3418 7.2180 H 1 noname 0.0266 27 H2 -1.2228 -1.2608 7.6085 H 1 noname 0.0266 28 H3 -1.3144 1.6459 6.6815 H 1 noname 0.0266 29 H4 0.1591 0.7269 7.0720 H 1 noname 0.0266 30 H5 -2.1544 1.2873 9.0070 H 1 noname 0.0266 31 H6 -0.6809 0.3683 9.3975 H 1 noname 0.0266 32 H7 -1.8564 0.0167 4.8924 H 1 noname 0.0266 33 H8 -0.3829 -0.9023 5.2829 H 1 noname 0.0266 34 H9 -3.5363 -0.7004 9.5435 H 1 noname 0.0266 35 H10 -2.0628 -1.6194 9.9341 H 1 noname 0.0266 36 H11 -0.4744 2.0045 4.3559 H 1 noname 0.0267 37 H12 0.9991 1.0855 4.7464 H 1 noname 0.0267 38 H13 -2.9943 0.9288 11.3326 H 1 noname 0.0266 39 H14 -1.5208 0.0098 11.7231 H 1 noname 0.0266 40 H15 -1.0164 0.3753 2.5668 H 1 noname 0.0271 41 H16 0.4571 -0.5437 2.9573 H 1 noname 0.0271 42 H17 -4.3763 -1.0590 11.8691 H 1 noname 0.0266 43 H18 -2.9028 -1.9780 12.2596 H 1 noname 0.0266 44 H19 0.3655 2.3630 2.0303 H 1 noname 0.0342 45 H20 1.8390 1.4440 2.4208 H 1 noname 0.0342 46 H21 -3.8343 0.5702 13.6582 H 1 noname 0.0266 47 H22 -2.3608 -0.3488 14.0487 H 1 noname 0.0266 48 H23 -5.2162 -1.4175 14.1947 H 1 noname 0.0266 49 H24 -3.7427 -2.3365 14.5852 H 1 noname 0.0266 50 H25 1.2782 -1.3922 -1.1502 H 1 noname 0.0454 51 H26 2.3363 -0.0123 -1.6998 H 1 noname 0.0454 52 H27 -0.5856 -0.2100 -1.6050 H 1 noname 0.0528 53 H28 0.3667 1.2134 -2.1715 H 1 noname 0.0528 54 H29 -4.6743 0.2116 15.9837 H 1 noname 0.0267 55 H30 -3.2008 -0.7074 16.3743 H 1 noname 0.0267 56 H31 3.0473 1.5210 -0.2158 H 1 noname 0.0459 57 H32 3.2279 0.8331 1.4160 H 1 noname 0.0459 58 H33 -6.0562 -1.7761 16.5203 H 1 noname 0.0270 59 H34 -4.5827 -2.6951 16.9108 H 1 noname 0.0270 60 H35 3.8722 -0.5997 -1.2010 H 1 noname 0.0577 61 H36 4.0529 -1.2875 0.4307 H 1 noname 0.0577 62 H37 -5.5142 -0.1469 18.3093 H 1 noname 0.0309 63 H38 -4.0407 -1.0659 18.6998 H 1 noname 0.0309 64 H39 -6.2356 -2.8217 18.7932 H 1 noname 0.0569 65 H40 6.0414 -0.3971 -0.3849 H 1 noname 0.2100 66 H41 -5.5674 -0.8866 20.8258 H 1 noname 0.0534 67 H42 -6.5080 -2.3045 21.0383 H 1 noname 0.0534 @BOND 1 1 22 1 2 1 65 1 3 2 15 1 4 2 17 1 5 2 20 1 6 3 15 2 7 3 18 1 8 4 5 1 9 4 6 1 10 4 26 1 11 4 27 1 12 5 7 1 13 5 28 1 14 5 29 1 15 6 8 1 16 6 30 1 17 6 31 1 18 7 9 1 19 7 32 1 20 7 33 1 21 8 10 1 22 8 34 1 23 8 35 1 24 9 11 1 25 9 36 1 26 9 37 1 27 10 12 1 28 10 38 1 29 10 39 1 30 11 13 1 31 11 40 1 32 11 41 1 33 12 14 1 34 12 42 1 35 12 43 1 36 13 15 1 37 13 44 1 38 13 45 1 39 14 16 1 40 14 46 1 41 14 47 1 42 16 19 1 43 16 48 1 44 16 49 1 45 17 18 1 46 17 50 1 47 17 51 1 48 18 52 1 49 18 53 1 50 19 21 1 51 19 54 1 52 19 55 1 53 20 22 1 54 20 56 1 55 20 57 1 56 21 23 1 57 21 58 1 58 21 59 1 59 22 60 1 60 22 61 1 61 23 24 1 62 23 62 1 63 23 63 1 64 24 25 2 65 24 64 1 66 25 66 1 67 25 67 1 @SUBSTRUCTURE 1 noname 1