@MOLECULE 115977 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 3.0674 4.2214 1.0693 S.2 1 noname 0.1510 2 O1 3.6334 4.0671 2.5724 O.2 1 noname -0.3153 3 C1 1.5742 3.1115 1.0301 C.3 1 noname 0.0194 4 C2 2.5695 6.0122 0.9313 C.3 1 noname 0.0194 5 C3 0.3594 3.8123 0.3925 C.3 1 noname 0.0130 6 C4 1.1299 6.1979 0.3904 C.3 1 noname 0.0130 7 N1 0.2570 5.1526 0.9868 N.3 1 noname -0.0671 8 C5 -0.8295 5.3402 1.9805 C.2 1 noname 0.0156 9 O2 -1.7222 4.4730 2.0970 O.2 1 noname -0.2947 10 C6 -0.8610 6.5402 2.8282 C.2 1 noname -0.0086 11 C7 -2.1496 7.1326 2.9587 C.2 1 noname -0.0069 12 C8 0.3224 7.0645 3.4414 C.2 1 noname -0.0110 13 C9 -2.2491 8.3586 3.6745 C.2 1 noname -0.0240 14 C10 -3.3309 6.5022 2.3766 C.3 1 noname 0.0087 15 C11 0.1981 8.2968 4.1338 C.2 1 noname -0.0274 16 C12 -1.0778 8.9680 4.2404 C.2 1 noname -0.0146 17 C13 -1.1582 10.2471 4.9038 C.2 1 noname 0.0474 18 N2 0.0522 10.8988 5.0463 N.2 1 noname -0.2232 19 C14 -2.3233 10.9094 5.4429 C.2 1 noname 0.0397 20 C15 0.2374 12.0738 5.6849 C.2 1 noname 0.0453 21 C16 -3.5808 10.5192 5.4171 C.1 1 noname -0.0102 22 C17 -2.1163 12.1410 6.1190 C.2 1 noname 0.0368 23 N3 -0.8605 12.6617 6.2155 N.2 1 noname -0.2318 24 C18 -4.7407 10.1949 5.4177 C.1 1 noname -0.0269 25 C19 -3.2480 12.8489 6.7104 C.3 1 noname 0.0467 26 C20 -6.0146 9.8264 5.4202 C.2 1 noname -0.0258 27 C21 -3.3726 14.2342 6.0728 C.3 1 noname -0.0597 28 C22 -6.3685 8.4508 5.2754 C.2 1 noname 0.0129 29 C23 -7.0859 10.7709 5.5580 C.2 1 noname -0.0243 30 N4 -7.7057 8.1139 5.2762 N.2 1 noname -0.2633 31 C24 -8.4676 10.4104 5.5574 C.2 1 noname -0.0315 32 C25 -8.7338 9.0227 5.4086 C.2 1 noname 0.0173 33 N5 -10.0023 8.5911 5.3967 N.3 1 noname -0.1209 34 H1 1.7561 2.2789 0.3506 H 1 noname 0.0359 35 H2 1.2349 2.9201 2.0481 H 1 noname 0.0359 36 H3 2.5043 6.4465 1.9289 H 1 noname 0.0359 37 H4 3.1738 6.4967 0.1644 H 1 noname 0.0359 38 H5 0.5745 3.9608 -0.6657 H 1 noname 0.0440 39 H6 -0.5374 3.2721 0.6957 H 1 noname 0.0440 40 H7 0.7586 7.1531 0.7616 H 1 noname 0.0440 41 H8 1.1522 6.0011 -0.6815 H 1 noname 0.0440 42 H9 1.2796 6.5464 3.3833 H 1 noname 0.0631 43 H10 -3.2242 8.8319 3.7897 H 1 noname 0.0632 44 H11 -3.9863 6.1524 3.1741 H 1 noname 0.0280 45 H12 -3.8631 7.2270 1.7605 H 1 noname 0.0280 46 H13 -3.0251 5.6566 1.7605 H 1 noname 0.0280 47 H14 1.0893 8.7308 4.5872 H 1 noname 0.0629 48 H15 1.2257 12.5259 5.7681 H 1 noname 0.1061 49 H16 -4.1353 12.2788 6.4350 H 1 noname 0.0329 50 H17 -2.9964 12.9916 7.7613 H 1 noname 0.0329 51 H18 -3.4406 14.9896 6.8556 H 1 noname 0.0234 52 H19 -2.4966 14.4296 5.4543 H 1 noname 0.0234 53 H20 -4.2694 14.2702 5.4543 H 1 noname 0.0234 54 H21 -5.6230 7.6633 5.1651 H 1 noname 0.0853 55 H22 -6.8349 11.8256 5.6699 H 1 noname 0.0637 56 H23 -9.2655 11.1454 5.6634 H 1 noname 0.0656 57 H24 -10.7621 9.2565 5.3922 H 1 noname 0.1257 58 H25 -10.1987 7.6004 5.3922 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 2 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 20 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1