@MOLECULE 39677 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.7712 2.4651 -2.8455 O.3 1 noname -0.3778 2 C1 2.4227 1.5884 -1.8807 C.2 1 noname 0.0452 3 C2 4.0941 2.7221 -2.7242 C.2 1 noname 0.0244 4 C3 3.5378 1.2651 -1.1150 C.2 1 noname -0.0043 5 C4 1.0932 0.9758 -1.7654 C.3 1 noname 0.0248 6 C5 4.5968 1.9880 -1.6535 C.2 1 noname -0.0032 7 N1 0.1243 1.5935 -0.8959 N.3 1 noname 0.0027 8 C6 -0.0419 1.1340 0.3414 C.2 1 noname 0.0930 9 C7 -0.7826 2.5922 -1.1530 C.2 1 noname -0.0771 10 N2 0.6781 0.1455 0.9695 N.2 1 noname -0.2537 11 C8 -1.1079 1.7992 0.9379 C.2 1 noname -0.0185 12 C9 -0.8157 3.3063 -2.4174 C.2 1 noname -0.0332 13 C10 -1.6342 2.7475 0.0022 C.2 1 noname 0.0046 14 C11 0.4176 -0.2447 2.2372 C.2 1 noname 0.0516 15 C12 -1.3903 1.3182 2.2467 C.2 1 noname 0.0480 16 C13 -0.8664 2.5641 -3.6573 C.2 1 noname -0.0433 17 C14 -0.8182 4.7483 -2.4764 C.2 1 noname -0.0433 18 C15 -2.7689 3.6625 0.1976 C.2 1 noname -0.0380 19 N3 -0.6176 0.3631 2.8570 N.2 1 noname -0.2646 20 N4 -2.4854 1.5874 2.9401 N.3 1 noname -0.1016 21 C16 -0.9923 3.2289 -4.9155 C.2 1 noname -0.0553 22 C17 -1.0130 5.4358 -3.7162 C.2 1 noname -0.0553 23 C18 -3.3186 3.8908 1.5101 C.2 1 noname -0.0410 24 C19 -3.3731 4.4198 -0.8763 C.2 1 noname -0.0410 25 C20 -3.5688 0.6912 2.7995 C.3 1 noname 0.0029 26 C21 -1.0989 4.6559 -4.9126 C.2 1 noname -0.0601 27 C22 -4.3763 4.8110 1.7780 C.2 1 noname -0.0557 28 C23 -4.3982 5.3943 -0.6683 C.2 1 noname -0.0557 29 C24 -4.5360 1.1066 3.8651 C.3 1 noname -0.0239 30 C25 -4.8773 5.5603 0.6688 C.2 1 noname -0.0545 31 C26 -5.7717 0.1841 3.8033 C.3 1 noname -0.0551 32 N5 -7.0388 0.7297 4.2089 N.3 1 noname -0.0452 33 C27 -8.1375 -0.0355 4.2592 C.2 1 noname -0.0490 34 C28 -7.4111 1.9830 4.5956 C.2 1 noname -0.0717 35 N6 -9.1674 0.6877 4.7168 N.2 1 noname -0.2423 36 C29 -8.7510 1.9476 4.9348 C.2 1 noname 0.0080 37 H1 4.6532 3.3978 -3.3715 H 1 noname 0.0900 38 H2 3.5744 0.5836 -0.2651 H 1 noname 0.0648 39 H3 0.6545 1.0553 -2.7601 H 1 noname 0.0545 40 H4 1.2677 -0.0052 -1.3235 H 1 noname 0.0545 41 H5 5.6286 1.9805 -1.3019 H 1 noname 0.0644 42 H6 1.0124 -1.0108 2.7347 H 1 noname 0.1062 43 H7 -0.8081 1.4758 -3.6431 H 1 noname 0.0629 44 H8 -0.6700 5.3298 -1.5664 H 1 noname 0.0629 45 H9 -2.4935 2.4087 3.5278 H 1 noname 0.1296 46 H10 -1.0066 2.6651 -5.8482 H 1 noname 0.0622 47 H11 -1.0936 6.5223 -3.7485 H 1 noname 0.0622 48 H12 -2.9091 3.3330 2.3523 H 1 noname 0.0629 49 H13 -3.0376 4.2466 -1.8988 H 1 noname 0.0629 50 H14 -4.0171 0.8850 1.8251 H 1 noname 0.0433 51 H15 -3.1915 -0.3033 3.0377 H 1 noname 0.0433 52 H16 -1.2520 5.1703 -5.8613 H 1 noname 0.0622 53 H17 -4.7822 4.9354 2.7819 H 1 noname 0.0622 54 H18 -4.7969 5.9849 -1.4931 H 1 noname 0.0622 55 H19 -4.0404 0.9245 4.8187 H 1 noname 0.0296 56 H20 -4.8664 2.1124 3.6059 H 1 noname 0.0296 57 H21 -5.6626 6.2939 0.8513 H 1 noname 0.0622 58 H22 -5.9244 -0.0562 2.7511 H 1 noname 0.0473 59 H23 -5.5968 -0.6140 4.5248 H 1 noname 0.0473 60 H24 -8.1861 -1.0858 3.9719 H 1 noname 0.1015 61 H25 -6.7570 2.8543 4.6278 H 1 noname 0.0808 62 H26 -9.3679 2.7655 5.3069 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 13 2 14 10 14 1 15 11 15 2 16 11 13 1 17 12 16 2 18 12 17 1 19 13 18 1 20 14 19 2 21 15 20 1 22 15 19 1 23 16 21 1 24 17 22 2 25 18 23 2 26 18 24 1 27 20 25 1 28 21 26 2 29 22 26 1 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 2 34 28 30 1 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 6 41 1 47 14 42 1 48 16 43 1 49 17 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 33 60 1 66 34 61 1 67 36 62 1 @SUBSTRUCTURE 1 noname 1