@MOLECULE DB07147 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 8.5410 -3.7991 -2.0838 O.2 1 noname -0.2518 2 C1 7.5631 -4.5704 -1.9773 C.2 1 noname 0.1428 3 O2 6.5355 -4.4818 -2.8484 O.3 1 noname -0.2075 4 C2 7.5322 -5.5671 -0.9109 C.3 1 noname 0.0722 5 C3 6.2104 -3.2317 -3.4381 C.3 1 noname 0.0453 6 C4 8.6029 -6.6529 -0.7855 C.3 1 noname 0.0511 7 C5 7.2752 -6.9642 -1.4792 C.3 1 noname -0.0248 8 C6 6.7996 -5.4168 0.4238 C.3 1 noname -0.0120 9 C7 8.5848 -7.2001 0.5679 C.2 1 noname 0.0848 10 C8 5.7779 -4.3807 0.3042 C.2 1 noname -0.0650 11 O3 9.6048 -7.1240 1.2865 O.2 1 noname -0.2810 12 N1 7.4749 -7.7840 1.0399 N.3 1 noname 0.0132 13 C9 6.0923 -3.0579 0.5933 C.2 1 noname -0.0470 14 C10 4.4908 -4.7170 -0.0988 C.2 1 noname -0.0470 15 O4 7.4588 -8.2712 2.2450 O.3 1 noname -0.3194 16 C11 5.1196 -2.0715 0.4794 C.2 1 noname -0.0288 17 C12 3.5181 -3.7306 -0.2128 C.2 1 noname -0.0288 18 C13 3.8325 -2.4078 0.0763 C.2 1 noname 0.0002 19 O5 2.8878 -1.4498 -0.0343 O.3 1 noname -0.2718 20 C14 1.6661 -2.0365 -0.4580 C.3 1 noname 0.0792 21 C15 0.6444 -1.0004 -0.5776 C.2 1 noname -0.0195 22 C16 -0.1703 -0.6798 0.5389 C.2 1 noname -0.0057 23 C17 0.4710 -0.3194 -1.8089 C.2 1 noname -0.0292 24 C18 -1.1656 0.3684 0.3826 C.2 1 noname 0.0309 25 C19 -0.0162 -1.3607 1.7788 C.2 1 noname -0.0387 26 C20 -0.5132 0.6944 -1.9051 C.2 1 noname -0.0032 27 N2 -1.2869 1.0070 -0.8191 N.2 1 noname -0.2567 28 C21 -2.0119 0.7357 1.4672 C.2 1 noname -0.0155 29 C22 -0.8639 -0.9771 2.8541 C.2 1 noname -0.0586 30 C23 -0.7036 1.4077 -3.1646 C.3 1 noname 0.0310 31 C24 -1.8413 0.0486 2.7028 C.2 1 noname -0.0498 32 H1 6.0198 -2.4987 -2.6541 H 1 noname 0.0536 33 H2 7.0423 -2.8943 -4.0564 H 1 noname 0.0536 34 H3 5.3196 -3.3423 -4.0564 H 1 noname 0.0536 35 H4 9.6627 -6.7525 -1.0199 H 1 noname 0.0410 36 H5 6.5804 -7.5839 -0.9123 H 1 noname 0.0286 37 H6 7.3181 -7.0473 -2.5652 H 1 noname 0.0286 38 H7 6.2628 -6.3467 0.6114 H 1 noname 0.0327 39 H8 7.5187 -5.0457 1.1541 H 1 noname 0.0327 40 H9 6.6381 -7.8578 0.4790 H 1 noname 0.1641 41 H10 7.1016 -2.7942 0.9093 H 1 noname 0.0626 42 H11 4.2443 -5.7543 -0.3256 H 1 noname 0.0626 43 H12 7.4594 -9.2303 2.2024 H 1 noname 0.2380 44 H13 5.3661 -1.0342 0.7061 H 1 noname 0.0650 45 H14 2.5089 -3.9943 -0.5288 H 1 noname 0.0650 46 H15 1.8464 -2.4299 -1.4584 H 1 noname 0.0623 47 H16 1.3546 -2.7067 0.3432 H 1 noname 0.0623 48 H17 1.0873 -0.5723 -2.6717 H 1 noname 0.0645 49 H18 0.7261 -2.1495 1.9008 H 1 noname 0.0629 50 H19 -2.7646 1.5161 1.3555 H 1 noname 0.0645 51 H20 -0.7622 -1.4804 3.8155 H 1 noname 0.0622 52 H21 -0.8260 0.6885 -3.9746 H 1 noname 0.0295 53 H22 -1.5934 2.0335 -3.0969 H 1 noname 0.0295 54 H23 0.1665 2.0335 -3.3629 H 1 noname 0.0295 55 H24 -2.4725 0.3135 3.5511 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 24 27 1 29 24 28 2 30 25 29 1 31 26 30 1 32 26 27 2 33 28 31 1 34 29 31 2 35 5 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 20 46 1 50 20 47 1 51 23 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1