@MOLECULE 178258 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.5837 5.4671 -4.4180 O.2 1 noname -0.2885 2 C1 2.7085 5.5830 -3.5330 C.2 1 noname 0.0377 3 N1 2.0148 6.8575 -3.2328 N.3 1 noname -0.0628 4 C2 2.2603 4.4628 -2.6796 C.2 1 noname 0.0425 5 C3 2.5510 7.5442 -2.0295 C.3 1 noname 0.0351 6 C4 0.9539 7.3664 -4.0098 C.3 1 noname -0.0053 7 C5 2.3195 4.5381 -1.2664 C.2 1 noname 0.1076 8 C6 1.7745 3.2905 -3.2861 C.2 1 noname 0.0738 9 C7 2.2031 6.8475 -0.6871 C.3 1 noname 0.0843 10 O2 2.8726 5.5799 -0.5476 O.3 1 noname -0.2253 11 N2 1.8698 3.4916 -0.5090 N.2 1 noname -0.2063 12 N3 1.3968 2.2811 -2.4637 N.2 1 noname -0.2351 13 C8 1.6855 3.1721 -4.6682 C.2 1 noname -0.0278 14 C9 2.5922 7.7607 0.4772 C.3 1 noname -0.0342 15 C10 0.7013 6.5567 -0.7132 C.3 1 noname -0.0342 16 C11 1.4066 2.3412 -1.0986 C.2 1 noname 0.1042 17 C12 1.2007 1.9993 -5.2355 C.2 1 noname -0.0201 18 C13 2.0813 4.2263 -5.4830 C.2 1 noname -0.0201 19 N4 0.8478 1.2575 -0.4389 N.3 1 noname -0.0489 20 C14 1.1117 1.8809 -6.6176 C.2 1 noname -0.0253 21 C15 1.9923 4.1079 -6.8651 C.2 1 noname -0.0253 22 C16 -0.1258 1.3067 0.6287 C.3 1 noname 0.0412 23 C17 0.8274 -0.0660 -1.0168 C.3 1 noname 0.0412 24 C18 1.5075 2.9352 -7.4324 C.2 1 noname -0.0065 25 C19 0.1968 0.2528 1.7743 C.3 1 noname 0.0628 26 C20 -1.3341 0.8066 -0.1890 C.3 1 noname -0.0332 27 C21 1.3259 -1.1208 0.0501 C.3 1 noname 0.0628 28 C22 -0.7009 -0.1010 -1.2872 C.3 1 noname -0.0332 29 N5 1.4217 2.8210 -8.7648 N.3 1 noname -0.1351 30 O3 0.4689 -1.0955 1.2397 O.3 1 noname -0.3780 31 C23 2.2852 3.4787 -9.5506 C.2 1 noname 0.0375 32 O4 2.2051 3.3722 -10.7934 O.2 1 noname -0.2749 33 N6 3.2344 4.2506 -9.0040 N.3 1 noname -0.0607 34 C24 4.1429 4.9427 -9.8308 C.3 1 noname -0.0076 35 H1 3.6345 7.4902 -2.1361 H 1 noname 0.0465 36 H2 2.0525 8.5134 -2.0150 H 1 noname 0.0465 37 H3 0.1700 7.7425 -3.3524 H 1 noname 0.0399 38 H4 1.3208 8.1775 -4.6387 H 1 noname 0.0399 39 H5 0.5509 6.5727 -4.6387 H 1 noname 0.0399 40 H6 2.8790 7.1529 1.3354 H 1 noname 0.0260 41 H7 3.4315 8.3898 0.1808 H 1 noname 0.0260 42 H8 1.7433 8.3898 0.7449 H 1 noname 0.0260 43 H9 0.3274 6.4843 0.3081 H 1 noname 0.0260 44 H10 0.1840 7.3631 -1.2332 H 1 noname 0.0260 45 H11 0.5224 5.6156 -1.2332 H 1 noname 0.0260 46 H12 0.8903 1.1726 -4.5965 H 1 noname 0.0630 47 H13 2.4614 5.1460 -5.0382 H 1 noname 0.0630 48 H14 0.7316 0.9613 -7.0624 H 1 noname 0.0639 49 H15 2.3027 4.9346 -7.5041 H 1 noname 0.0639 50 H16 -0.1801 2.2952 1.0849 H 1 noname 0.0496 51 H17 1.4666 -0.2140 -1.8872 H 1 noname 0.0496 52 H18 1.1308 0.5576 2.2464 H 1 noname 0.0583 53 H19 -0.7049 0.1360 2.3754 H 1 noname 0.0583 54 H20 -1.9386 0.1763 0.4633 H 1 noname 0.0284 55 H21 -1.7823 1.6699 -0.6810 H 1 noname 0.0284 56 H22 1.1935 -2.1152 -0.3761 H 1 noname 0.0583 57 H23 2.3086 -0.8039 0.3993 H 1 noname 0.0583 58 H24 -0.8756 0.3747 -2.2522 H 1 noname 0.0284 59 H25 -1.0430 -1.1211 -1.1125 H 1 noname 0.0284 60 H26 0.7062 2.2392 -9.1767 H 1 noname 0.1384 61 H27 3.2642 4.3092 -7.9961 H 1 noname 0.1320 62 H28 4.8565 5.4862 -9.2115 H 1 noname 0.0397 63 H29 4.6767 4.2304 -10.4601 H 1 noname 0.0397 64 H30 3.5981 5.6464 -10.4601 H 1 noname 0.0397 @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 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 28 1 34 27 30 1 35 29 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 6 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 23 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1