@MOLECULE DB00802 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.5886 2.6964 1.8604 O.2 1 noname -0.2616 2 C1 4.8776 2.1194 2.9340 C.2 1 noname 0.0808 3 N1 5.0256 0.7982 3.1386 N.3 1 noname 0.1159 4 N2 5.0946 2.6877 4.1338 N.3 1 noname 0.1153 5 N3 5.3324 0.6022 4.3763 N.2 1 noname -0.1671 6 C2 4.8300 -0.2437 2.2053 C.3 1 noname 0.0443 7 N4 5.3826 1.7470 4.9762 N.2 1 noname -0.1674 8 C3 5.0363 4.0747 4.4517 C.3 1 noname 0.0287 9 C4 6.1614 -0.8862 1.7630 C.3 1 noname 0.0136 10 C5 3.9393 4.4046 5.4771 C.3 1 noname -0.0499 11 N5 6.0262 -1.7066 0.5502 N.3 1 noname -0.3017 12 C6 7.1770 -2.6673 0.5986 C.3 1 noname 0.0001 13 C7 5.7883 -0.8097 -0.6374 C.3 1 noname 0.0001 14 C8 7.8488 -3.0090 -0.7559 C.3 1 noname -0.0186 15 C9 7.0131 -0.5751 -1.5452 C.3 1 noname -0.0186 16 C10 7.8075 -1.8873 -1.8520 C.3 1 noname 0.0589 17 N6 9.2118 -1.4715 -2.2778 N.3 1 noname -0.1284 18 C11 6.9231 -2.7503 -2.8343 C.3 1 noname 0.0657 19 C12 9.6347 -1.4726 -3.6656 C.2 1 noname -0.0205 20 C13 10.1063 -1.0904 -1.2024 C.2 1 noname 0.1347 21 O2 5.5263 -3.0022 -2.7990 O.3 1 noname -0.3826 22 C14 10.8977 -0.8960 -4.0589 C.2 1 noname -0.0342 23 C15 8.9272 -2.0759 -4.7847 C.2 1 noname -0.0342 24 O3 9.6216 -0.5235 -0.1902 O.2 1 noname -0.2741 25 C16 11.5348 -1.3896 -0.8326 C.3 1 noname 0.0189 26 C17 5.4460 -3.4520 -4.1505 C.3 1 noname 0.0357 27 C18 11.5195 -1.0582 -5.3467 C.2 1 noname -0.0538 28 C19 9.4557 -2.2850 -6.0876 C.2 1 noname -0.0538 29 C20 12.8044 -1.5432 -1.6948 C.3 1 noname -0.0571 30 C21 10.7749 -1.7831 -6.3140 C.2 1 noname -0.0609 31 H1 4.2617 -0.9970 2.7510 H 1 noname 0.0471 32 H2 4.3913 0.2461 1.3360 H 1 noname 0.0471 33 H3 5.9970 4.2904 4.9193 H 1 noname 0.0454 34 H4 4.7651 4.5606 3.5144 H 1 noname 0.0454 35 H5 6.8291 -0.0716 1.4823 H 1 noname 0.0444 36 H6 6.4531 -1.5843 2.5476 H 1 noname 0.0444 37 H7 4.3364 4.2852 6.4851 H 1 noname 0.0244 38 H8 3.6082 5.4336 5.3365 H 1 noname 0.0244 39 H9 3.0956 3.7290 5.3365 H 1 noname 0.0244 40 H10 7.9372 -2.1556 1.1888 H 1 noname 0.0431 41 H11 6.7420 -3.5990 0.9602 H 1 noname 0.0431 42 H12 5.0585 -1.3391 -1.2499 H 1 noname 0.0431 43 H13 5.5400 0.1627 -0.2122 H 1 noname 0.0431 44 H14 8.9039 -3.1501 -0.5215 H 1 noname 0.0299 45 H15 7.2653 -3.8356 -1.1613 H 1 noname 0.0299 46 H16 6.6130 -0.2302 -2.4987 H 1 noname 0.0299 47 H17 7.6868 0.0635 -0.9739 H 1 noname 0.0299 48 H18 6.9880 -2.2446 -3.7977 H 1 noname 0.0586 49 H19 7.2903 -3.7711 -2.7287 H 1 noname 0.0586 50 H20 11.4249 -0.2885 -3.3233 H 1 noname 0.0639 51 H21 7.8990 -2.4037 -4.6318 H 1 noname 0.0639 52 H22 11.7750 -0.5288 -0.2085 H 1 noname 0.0358 53 H23 11.4329 -2.3773 -0.3829 H 1 noname 0.0358 54 H24 5.4448 -4.5418 -4.1712 H 1 noname 0.0529 55 H25 4.5275 -3.0789 -4.6036 H 1 noname 0.0529 56 H26 6.3043 -3.0789 -4.7092 H 1 noname 0.0529 57 H27 12.5044 -0.6525 -5.5778 H 1 noname 0.0623 58 H28 8.8860 -2.7973 -6.8629 H 1 noname 0.0623 59 H29 13.6739 -1.6483 -1.0459 H 1 noname 0.0235 60 H30 12.7115 -2.4284 -2.3240 H 1 noname 0.0235 61 H31 12.9252 -0.6613 -2.3240 H 1 noname 0.0235 62 H32 11.2412 -1.9639 -7.2825 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 4 7 1 7 4 8 1 8 5 7 2 9 6 9 1 10 8 10 1 11 9 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 23 28 2 30 25 29 1 31 27 30 2 32 28 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 10 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 18 48 1 51 18 49 1 52 22 50 1 53 23 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1