@MOLECULE DB04154 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8397 -2.7939 -6.6101 O.2 1 noname -0.2759 2 C1 -2.0231 -2.3187 -5.7917 C.2 1 noname 0.1305 3 N1 -2.1871 -1.0720 -5.3287 N.3 1 noname -0.1332 4 C2 -0.8906 -3.1220 -5.3403 C.3 1 noname 0.0101 5 C3 -1.3117 -0.5625 -4.4514 C.2 1 noname -0.0081 6 C4 -3.2808 -0.2962 -5.7646 C.3 1 noname -0.0007 7 C5 -0.6492 -1.4020 -3.5634 C.2 1 noname 0.0015 8 C6 -1.0662 0.8055 -4.4292 C.2 1 noname -0.0207 9 C7 0.2589 -0.8735 -2.6534 C.2 1 noname -0.0113 10 C8 -0.1581 1.3339 -3.5192 C.2 1 noname -0.0411 11 C9 0.9214 -1.7130 -1.7655 C.2 1 noname 0.0213 12 C10 0.5045 0.4945 -2.6312 C.2 1 noname -0.0242 13 N2 1.8271 -1.3570 -0.8265 N.2 1 noname -0.1586 14 N3 0.7952 -3.0440 -1.6621 N.3 1 noname -0.0303 15 N4 2.2699 -2.3914 -0.1709 N.2 1 noname -0.1545 16 N5 -0.0048 -3.8807 -2.3203 N.2 1 noname -0.2497 17 C11 1.6215 -3.4551 -0.6621 C.2 1 noname 0.0320 18 C12 -0.0684 -5.2166 -1.9916 C.2 1 noname 0.0464 19 C13 1.6429 -4.8168 -0.2608 C.2 1 noname 0.0392 20 C14 -0.9244 -6.0746 -2.6722 C.2 1 noname -0.0287 21 C15 0.7590 -5.6997 -0.9425 C.2 1 noname 0.0436 22 C16 -2.1129 -5.5909 -3.2067 C.2 1 noname -0.0316 23 C17 -0.5920 -7.4163 -2.8184 C.2 1 noname -0.0316 24 C18 -2.9689 -6.4488 -3.8873 C.2 1 noname -0.0525 25 C19 -1.4480 -8.2743 -3.4990 C.2 1 noname -0.0525 26 C20 -2.6365 -7.7905 -4.0335 C.2 1 noname -0.0496 27 H1 -0.8679 -3.1380 -4.2507 H 1 noname 0.0324 28 H2 -0.9941 -4.1397 -5.7166 H 1 noname 0.0324 29 H3 0.0357 -2.6879 -5.7166 H 1 noname 0.0324 30 H4 -3.8218 0.0875 -4.8997 H 1 noname 0.0403 31 H5 -2.9182 0.5377 -6.3656 H 1 noname 0.0403 32 H6 -3.9480 -0.9141 -6.3656 H 1 noname 0.0403 33 H7 -0.8417 -2.4747 -3.5808 H 1 noname 0.0647 34 H8 -1.5857 1.4638 -5.1255 H 1 noname 0.0639 35 H9 0.0345 2.4067 -3.5018 H 1 noname 0.0623 36 H10 1.2165 0.9089 -1.9176 H 1 noname 0.0630 37 H11 2.3049 -5.1670 0.5312 H 1 noname 0.0661 38 H12 0.7154 -6.7515 -0.6596 H 1 noname 0.0647 39 H13 -2.3736 -4.5387 -3.0920 H 1 noname 0.0629 40 H14 0.3400 -7.7956 -2.3994 H 1 noname 0.0629 41 H15 -3.9009 -6.0695 -4.3063 H 1 noname 0.0622 42 H16 -1.1872 -9.3264 -3.6137 H 1 noname 0.0622 43 H17 -3.3077 -8.4633 -4.5672 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 1 17 14 17 1 18 15 17 2 19 16 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 21 2 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 4 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 12 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1