@MOLECULE 178232 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 6.3624 0.8370 -4.7729 O.2 1 noname -0.2883 2 C1 6.0439 2.0124 -4.4908 C.2 1 noname 0.0388 3 N1 6.6111 3.2157 -5.1365 N.3 1 noname -0.0608 4 C2 5.0420 2.3934 -3.4592 C.2 1 noname 0.0454 5 C3 5.8428 3.5559 -6.3572 C.3 1 noname 0.0353 6 C4 7.7245 3.9369 -4.6586 C.3 1 noname 0.0034 7 C5 3.8670 3.0698 -3.9305 C.2 1 noname 0.1083 8 C6 5.1940 2.0916 -2.0592 C.2 1 noname 0.0750 9 C7 4.4674 4.1913 -6.0410 C.3 1 noname 0.0843 10 C8 7.2501 5.0321 -3.7013 C.3 1 noname -0.0519 11 O2 3.5793 3.3433 -5.2678 O.3 1 noname -0.2253 12 N2 2.8953 3.3849 -3.0292 N.2 1 noname -0.2038 13 N3 4.1178 2.4741 -1.2902 N.2 1 noname -0.2323 14 C9 6.3101 1.4056 -1.3727 C.2 1 noname 0.0028 15 C10 3.7793 4.5939 -7.3469 C.3 1 noname -0.0342 16 C11 4.7567 5.4114 -5.1643 C.3 1 noname -0.0342 17 C12 2.9760 3.0969 -1.7015 C.2 1 noname 0.1046 18 C13 6.2518 1.0691 0.0360 C.2 1 noname 0.0334 19 C14 7.5204 1.0172 -2.0507 C.2 1 noname -0.0029 20 N4 1.9659 3.3886 -0.7934 N.3 1 noname -0.0527 21 N5 7.3063 0.4030 0.6251 N.2 1 noname -0.2216 22 C15 8.6107 0.3281 -1.4323 C.2 1 noname 0.0072 23 C16 1.2100 4.6390 -0.9359 C.3 1 noname 0.0325 24 C17 1.7221 2.4580 0.3197 C.3 1 noname 0.0325 25 C18 8.4463 0.0320 -0.0515 C.2 1 noname 0.0486 26 C19 0.5516 5.1061 0.4215 C.3 1 noname 0.0713 27 C20 1.0147 3.1464 1.5504 C.3 1 noname 0.0713 28 N6 9.4177 -0.6193 0.6026 N.3 1 noname -0.1094 29 O3 1.3135 4.5642 1.5305 O.3 1 noname -0.3721 30 C21 -0.8297 4.4644 0.6594 C.3 1 noname -0.0229 31 C22 -0.5204 3.1579 1.4222 C.3 1 noname -0.0229 32 C23 9.1121 -1.4163 1.6355 C.2 1 noname 0.0438 33 O4 10.0183 -2.0239 2.2457 O.2 1 noname -0.2735 34 N7 7.8351 -1.5620 2.0145 N.3 1 noname -0.0577 35 C24 7.5135 -2.4006 3.1014 C.3 1 noname 0.0011 36 C25 5.9997 -2.3896 3.3236 C.3 1 noname -0.0521 37 H1 6.4341 4.3178 -6.8652 H 1 noname 0.0465 38 H2 5.6458 2.6024 -6.8472 H 1 noname 0.0465 39 H3 8.3110 3.2171 -4.0876 H 1 noname 0.0433 40 H4 8.1559 4.4169 -5.5370 H 1 noname 0.0433 41 H5 7.3930 4.7021 -2.6723 H 1 noname 0.0243 42 H6 7.8264 5.9409 -3.8748 H 1 noname 0.0243 43 H7 6.1930 5.2334 -3.8748 H 1 noname 0.0243 44 H8 3.4898 3.6981 -7.8962 H 1 noname 0.0260 45 H9 2.8915 5.1852 -7.1225 H 1 noname 0.0260 46 H10 4.4662 5.1852 -7.9523 H 1 noname 0.0260 47 H11 4.6895 5.1281 -4.1139 H 1 noname 0.0260 48 H12 5.7593 5.7823 -5.3772 H 1 noname 0.0260 49 H13 4.0274 6.1929 -5.3772 H 1 noname 0.0260 50 H14 5.3981 1.3219 0.6648 H 1 noname 0.0847 51 H15 7.6183 1.2625 -3.1082 H 1 noname 0.0631 52 H16 9.5105 0.0462 -1.9792 H 1 noname 0.0656 53 H17 1.9562 5.3845 -1.2109 H 1 noname 0.0462 54 H18 0.4012 4.3973 -1.6255 H 1 noname 0.0462 55 H19 1.0281 1.7202 -0.0829 H 1 noname 0.0462 56 H20 2.7155 2.1505 0.6464 H 1 noname 0.0462 57 H21 0.5257 6.1958 0.4285 H 1 noname 0.0616 58 H22 1.3635 2.6577 2.4600 H 1 noname 0.0616 59 H23 10.3803 -0.5096 0.3170 H 1 noname 0.1400 60 H24 -1.3901 5.1176 1.3283 H 1 noname 0.0294 61 H25 -1.2438 4.1946 -0.3121 H 1 noname 0.0294 62 H26 -0.8084 2.3217 0.7849 H 1 noname 0.0294 63 H27 -0.9384 3.2482 2.4248 H 1 noname 0.0294 64 H28 7.1340 -1.0534 1.4949 H 1 noname 0.1323 65 H29 7.8036 -3.4033 2.7878 H 1 noname 0.0430 66 H30 7.9876 -1.9424 3.9694 H 1 noname 0.0430 67 H31 5.7895 -2.3881 4.3931 H 1 noname 0.0243 68 H32 5.5721 -1.4965 2.8679 H 1 noname 0.0243 69 H33 5.5592 -3.2764 2.8679 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 10 41 1 46 10 42 1 47 10 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 16 49 1 54 18 50 1 55 19 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 @SUBSTRUCTURE 1 noname 1