@MOLECULE 111657 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.2168 -3.6308 4.2689 O.3 1 noname -0.3812 2 C1 2.8191 -3.3800 4.2602 C.3 1 noname 0.0597 3 C2 4.7518 -3.3742 2.9788 C.3 1 noname 0.0359 4 C3 2.1281 -4.3152 3.2136 C.3 1 noname -0.0134 5 C4 2.2845 -3.3575 5.7292 C.3 1 noname -0.0134 6 C5 0.7004 -4.8422 3.5989 C.3 1 noname 0.0070 7 C6 1.1922 -4.4244 6.0246 C.3 1 noname 0.0070 8 N1 0.2475 -4.5001 4.9352 N.3 1 noname -0.0899 9 C7 -1.0255 -4.0802 5.2040 C.2 1 noname 0.0563 10 N2 -1.1995 -2.7221 5.3084 N.2 1 noname -0.2405 11 C8 -2.1038 -4.9767 5.4761 C.2 1 noname 0.0226 12 C9 -2.3715 -2.1580 5.7111 C.2 1 noname 0.0409 13 C10 -1.9915 -6.2709 5.3632 C.1 1 noname -0.0112 14 C11 -3.3139 -4.3725 5.8992 C.2 1 noname 0.0318 15 N3 -3.3951 -3.0108 6.0040 N.2 1 noname -0.2612 16 C12 -1.8722 -7.4478 5.2482 C.1 1 noname -0.0264 17 C13 -4.4714 -5.2014 6.2227 C.3 1 noname 0.0469 18 C14 -1.7406 -8.7119 5.1234 C.2 1 noname -0.0258 19 C15 -4.4358 -5.5702 7.7072 C.3 1 noname -0.0597 20 C16 -0.5401 -9.2466 4.5737 C.2 1 noname 0.0130 21 C17 -2.8020 -9.5781 5.5381 C.2 1 noname -0.0243 22 N4 -0.4478 -10.6160 4.4606 N.2 1 noname -0.2633 23 C18 -2.6779 -10.9954 5.4086 C.2 1 noname -0.0315 24 C19 -1.4593 -11.4829 4.8536 C.2 1 noname 0.0173 25 N5 -1.2859 -12.8036 4.7079 N.3 1 noname -0.1209 26 H1 2.6695 -2.3676 3.8850 H 1 noname 0.0603 27 H2 4.9598 -4.3193 2.4772 H 1 noname 0.0529 28 H3 4.0310 -2.8032 2.3936 H 1 noname 0.0529 29 H4 5.6752 -2.8032 3.0754 H 1 noname 0.0529 30 H5 1.9798 -3.6964 2.3287 H 1 noname 0.0306 31 H6 2.7597 -5.2019 3.1591 H 1 noname 0.0306 32 H7 3.1333 -3.6227 6.3595 H 1 noname 0.0306 33 H8 1.7943 -2.3919 5.8533 H 1 noname 0.0306 34 H9 -0.0121 -4.3401 2.9444 H 1 noname 0.0436 35 H10 0.7552 -5.9308 3.6118 H 1 noname 0.0436 36 H11 1.6771 -5.4002 6.0506 H 1 noname 0.0436 37 H12 0.6130 -4.0806 6.8817 H 1 noname 0.0436 38 H13 -2.4848 -1.0771 5.7948 H 1 noname 0.1062 39 H14 -5.3460 -4.5712 6.0610 H 1 noname 0.0329 40 H15 -4.3499 -6.1219 5.6518 H 1 noname 0.0329 41 H16 -4.4332 -6.6551 7.8120 H 1 noname 0.0234 42 H17 -3.5346 -5.1591 8.1621 H 1 noname 0.0234 43 H18 -5.3140 -5.1591 8.2049 H 1 noname 0.0234 44 H19 0.2904 -8.6210 4.2465 H 1 noname 0.0853 45 H20 -3.7145 -9.1540 5.9569 H 1 noname 0.0637 46 H21 -3.4743 -11.6721 5.7184 H 1 noname 0.0656 47 H22 -2.0878 -13.4152 4.6530 H 1 noname 0.1257 48 H23 -0.3533 -13.1875 4.6530 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1