@MOLECULE 119519 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.4829 0.2352 -0.0544 O.3 1 noname -0.3544 2 C1 1.8154 1.5538 -0.0440 C.2 1 noname 0.1318 3 C2 0.1398 0.1655 0.0584 C.2 1 noname 0.0282 4 N1 0.7142 2.3248 0.0730 N.2 1 noname -0.2007 5 N2 3.0668 2.0238 -0.1373 N.3 1 noname -0.0643 6 C3 -0.3226 1.4876 0.1328 C.2 1 noname 0.0443 7 C4 -0.6960 -0.9764 0.0950 C.2 1 noname 0.0027 8 C5 -1.7037 1.7657 0.2383 C.2 1 noname 0.0124 9 C6 -2.0824 -0.6791 0.1967 C.2 1 noname -0.0248 10 C7 -2.6275 0.6676 0.2597 C.2 1 noname -0.0195 11 C8 -4.0694 0.9406 0.3257 C.2 1 noname -0.0222 12 C9 -4.9874 -0.1366 0.3370 C.2 1 noname -0.0649 13 C10 -4.6639 2.2572 0.3720 C.2 1 noname 0.0095 14 N3 -6.3453 0.0781 0.3921 N.3 1 noname -0.1041 15 C11 -6.0623 2.5217 0.4270 C.2 1 noname 0.0080 16 C12 -6.8468 1.3426 0.4339 C.2 1 noname -0.0001 17 C13 -7.3532 -0.8163 0.4125 C.2 1 noname -0.0695 18 N4 -8.1870 1.2772 0.4840 N.2 1 noname -0.2269 19 C14 -7.2713 -2.2503 0.3699 C.2 1 noname -0.0324 20 C15 -8.5214 -0.0221 0.4734 C.2 1 noname 0.0216 21 C16 -8.4615 -3.0235 0.3567 C.2 1 noname 0.0116 22 C17 -6.0065 -2.9329 0.3225 C.2 1 noname -0.0257 23 N5 -8.3298 -4.3603 0.2887 N.2 1 noname -0.2594 24 C18 -5.8578 -4.3241 0.2581 C.2 1 noname -0.0274 25 C19 -7.1138 -4.9841 0.2556 C.2 1 noname 0.0266 26 N6 -7.2385 -6.2951 0.3027 N.3 1 noname -0.0972 27 C20 -7.3553 -7.0277 -0.9435 C.3 1 noname 0.0173 28 C21 -7.5820 -6.7672 1.6249 C.3 1 noname 0.0173 29 C22 -8.2288 -8.2895 -0.7359 C.3 1 noname 0.0112 30 C23 -9.0535 -7.2497 1.4679 C.3 1 noname 0.0112 31 N7 -9.2941 -8.1612 0.2958 N.3 1 noname -0.3037 32 C24 -9.6662 -9.4896 0.7799 C.3 1 noname -0.0132 33 H1 3.8459 1.3821 -0.1724 H 1 noname 0.1278 34 H2 3.2309 3.0198 -0.1724 H 1 noname 0.1278 35 H3 -0.3067 -1.9935 0.0490 H 1 noname 0.0651 36 H4 -2.0469 2.7983 0.3015 H 1 noname 0.0652 37 H5 -2.7641 -1.5291 0.2282 H 1 noname 0.0630 38 H6 -4.6361 -1.1678 0.3020 H 1 noname 0.0802 39 H7 -4.0022 3.1233 0.3647 H 1 noname 0.0630 40 H8 -6.4887 3.5243 0.4605 H 1 noname 0.0659 41 H9 -9.5540 -0.3693 0.5079 H 1 noname 0.0860 42 H10 -9.4634 -2.5963 0.3984 H 1 noname 0.0847 43 H11 -5.0863 -2.3487 0.3364 H 1 noname 0.0631 44 H12 -4.8917 -4.8270 0.2156 H 1 noname 0.0656 45 H13 -7.8872 -6.3625 -1.6238 H 1 noname 0.0448 46 H14 -6.3446 -7.3579 -1.1833 H 1 noname 0.0448 47 H15 -6.9442 -7.6270 1.8300 H 1 noname 0.0448 48 H16 -7.5588 -5.9013 2.2866 H 1 noname 0.0448 49 H17 -8.7659 -8.4471 -1.6712 H 1 noname 0.0443 50 H18 -7.5632 -9.0629 -0.3527 H 1 noname 0.0443 51 H19 -9.2721 -7.8567 2.3464 H 1 noname 0.0443 52 H20 -9.6470 -6.3596 1.2591 H 1 noname 0.0443 53 H21 -9.6669 -9.4921 1.8699 H 1 noname 0.0394 54 H22 -10.6616 -9.7435 0.4153 H 1 noname 0.0394 55 H23 -8.9476 -10.2236 0.4153 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 2 23 18 20 1 24 19 21 2 25 19 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 31 1 36 30 31 1 37 31 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 12 38 1 44 13 39 1 45 15 40 1 46 20 41 1 47 21 42 1 48 22 43 1 49 24 44 1 50 27 45 1 51 27 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 29 50 1 56 30 51 1 57 30 52 1 58 32 53 1 59 32 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1