@MOLECULE 50327434 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.6218 9.8528 1.0686 O.2 1 noname -0.2542 2 C1 4.1906 9.9154 2.2402 C.2 1 noname 0.1219 3 N1 4.5000 11.0929 2.9120 N.3 1 noname -0.1108 4 N2 3.4637 8.7712 2.6687 N.3 1 noname -0.1233 5 C2 5.1572 12.1067 2.2670 C.2 1 noname 0.0471 6 C3 3.1379 7.8019 1.7730 C.2 1 noname -0.0025 7 C4 5.4795 13.2315 3.0640 C.2 1 noname 0.0407 8 C5 5.5771 12.2005 0.9011 C.2 1 noname 0.0407 9 C6 3.1025 6.5306 2.4065 C.2 1 noname -0.0216 10 C7 2.9066 8.0008 0.3682 C.2 1 noname -0.0216 11 N3 6.1432 14.3173 2.5663 N.2 1 noname -0.2114 12 N4 6.2352 13.2993 0.4447 N.2 1 noname -0.2114 13 C8 2.8488 5.3877 1.6166 C.2 1 noname -0.0110 14 C9 2.6476 6.8469 -0.4001 C.2 1 noname -0.0110 15 C10 6.5262 14.3589 1.2537 C.2 1 noname 0.0540 16 C11 2.6139 5.5509 0.2063 C.2 1 noname -0.0178 17 C12 2.3294 4.4324 -0.6108 C.2 1 noname 0.0803 18 N5 2.0957 4.6032 -1.9650 N.2 1 noname -0.2422 19 N6 2.2353 3.1617 -0.0800 N.2 1 noname -0.2420 20 C13 1.8502 3.5538 -2.7883 C.2 1 noname 0.0971 21 C14 1.9755 2.1096 -0.9039 C.2 1 noname 0.0973 22 N7 1.8285 2.3587 -2.2074 N.2 1 noname -0.2290 23 N8 1.5496 3.5786 -4.1138 N.3 1 noname -0.0538 24 N9 1.6109 0.8298 -0.6092 N.3 1 noname -0.0496 25 C15 0.4522 4.3959 -4.5903 C.3 1 noname 0.0296 26 C16 2.2027 2.6159 -4.9902 C.3 1 noname 0.0296 27 C17 0.3815 0.5516 0.0729 C.3 1 noname 0.0412 28 C18 1.9739 -0.3100 -1.4311 C.3 1 noname 0.0412 29 C19 -0.4195 3.6713 -5.6696 C.3 1 noname 0.0600 30 C20 1.1230 1.6352 -5.5412 C.3 1 noname 0.0600 31 C21 0.5795 -0.6497 1.0756 C.3 1 noname 0.0628 32 C22 -0.4384 0.1320 -1.1809 C.3 1 noname -0.0332 33 C23 2.2835 -1.5605 -0.5327 C.3 1 noname 0.0628 34 C24 0.6149 -0.4769 -2.1636 C.3 1 noname -0.0332 35 O2 -0.2039 2.2243 -5.7393 O.3 1 noname -0.3786 36 O3 1.1702 -1.8121 0.3926 O.3 1 noname -0.3780 37 H1 4.2440 11.2134 3.8816 H 1 noname 0.1386 38 H2 3.1732 8.6445 3.6277 H 1 noname 0.1385 39 H3 5.2016 13.2632 4.1175 H 1 noname 0.0857 40 H4 5.3885 11.4046 0.1806 H 1 noname 0.0857 41 H5 3.2669 6.4338 3.4796 H 1 noname 0.0639 42 H6 2.9268 8.9868 -0.0959 H 1 noname 0.0639 43 H7 2.8347 4.4033 2.0843 H 1 noname 0.0630 44 H8 2.4721 6.9575 -1.4702 H 1 noname 0.0630 45 H9 7.0563 15.2250 0.8576 H 1 noname 0.1061 46 H10 -0.1757 4.5516 -3.7130 H 1 noname 0.0459 47 H11 0.9327 5.2461 -5.0744 H 1 noname 0.0459 48 H12 2.5940 3.1941 -5.8273 H 1 noname 0.0459 49 H13 2.8827 2.0489 -4.3544 H 1 noname 0.0459 50 H14 0.0020 1.3905 0.6561 H 1 noname 0.0496 51 H15 2.8557 -0.1368 -2.0478 H 1 noname 0.0496 52 H16 -1.4603 3.7776 -5.3636 H 1 noname 0.0580 53 H17 -0.0969 4.0423 -6.6424 H 1 noname 0.0580 54 H18 1.4423 1.3453 -6.5422 H 1 noname 0.0580 55 H19 0.9694 0.8740 -4.7763 H 1 noname 0.0580 56 H20 1.3204 -0.3453 1.8150 H 1 noname 0.0583 57 H21 -0.4085 -0.9786 1.3976 H 1 noname 0.0583 58 H22 -1.1160 -0.6673 -0.8808 H 1 noname 0.0284 59 H23 -0.8342 1.0397 -1.6364 H 1 noname 0.0284 60 H24 2.3235 -2.4348 -1.1823 H 1 noname 0.0583 61 H25 3.1356 -1.3123 0.1001 H 1 noname 0.0583 62 H26 0.6409 0.1476 -3.0566 H 1 noname 0.0284 63 H27 0.4143 -1.5447 -2.2510 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 32 34 1 41 33 36 1 42 3 37 1 43 4 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 13 43 1 49 14 44 1 50 15 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1