@MOLECULE 50400342 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 8.5724 1.0249 3.4684 O.2 1 noname -0.2747 2 C1 7.5835 1.3651 2.7837 C.2 1 noname 0.0382 3 N1 6.8205 2.3951 3.1742 N.3 1 noname -0.1344 4 N2 7.2863 0.6997 1.6591 N.3 1 noname -0.0587 5 C2 5.7604 2.7598 2.4402 C.2 1 noname -0.0037 6 C3 7.6079 -0.6683 1.5435 C.3 1 noname 0.0011 7 C4 5.8049 2.5421 1.0219 C.2 1 noname -0.0223 8 C5 4.6390 3.3475 3.1092 C.2 1 noname -0.0223 9 C6 7.1649 -1.1821 0.1721 C.3 1 noname -0.0521 10 C7 4.6671 2.9254 0.2403 C.2 1 noname -0.0122 11 C8 3.5095 3.7247 2.3141 C.2 1 noname -0.0122 12 C9 3.5136 3.5058 0.8769 C.2 1 noname -0.0185 13 C10 2.3823 3.8705 0.0776 C.2 1 noname 0.0723 14 N3 1.2946 4.3720 0.6909 N.2 1 noname -0.2305 15 N4 2.3188 3.8001 -1.2872 N.2 1 noname -0.2474 16 C11 0.2211 4.8950 0.0559 C.2 1 noname 0.0500 17 C12 1.2657 4.2612 -2.0080 C.2 1 noname 0.0297 18 N5 -0.6566 5.5213 0.9084 N.3 1 noname -0.0910 19 C13 0.1727 4.9015 -1.3569 C.2 1 noname 0.0017 20 C14 1.2930 4.2089 -3.4873 C.3 1 noname 0.0490 21 C15 -1.8381 4.8435 1.4109 C.3 1 noname 0.0281 22 C16 -0.2683 6.8258 1.4054 C.3 1 noname 0.0281 23 C17 -0.8871 5.6674 -2.0997 C.3 1 noname -0.0095 24 N6 0.7927 5.5057 -4.0195 N.3 1 noname -0.0635 25 C18 -2.1027 5.1285 2.9257 C.3 1 noname 0.0599 26 C19 -0.1327 6.7748 2.9601 C.3 1 noname 0.0599 27 C20 -0.6255 5.7534 -3.6330 C.3 1 noname 0.0108 28 C21 1.5282 6.3486 -4.7571 C.2 1 noname 0.0159 29 O2 -1.0179 5.8182 3.6164 O.3 1 noname -0.3786 30 O3 0.9762 7.0798 -5.6074 O.2 1 noname -0.2947 31 C22 2.9051 6.4100 -4.5765 C.2 1 noname -0.0115 32 C23 3.6681 7.2844 -5.3416 C.2 1 noname -0.0180 33 C24 3.5190 5.5969 -3.6309 C.2 1 noname -0.0180 34 C25 5.0449 7.3458 -5.1611 C.2 1 noname -0.0465 35 C26 4.8958 5.6583 -3.4504 C.2 1 noname -0.0465 36 C27 5.6588 6.5327 -4.2154 C.2 1 noname -0.0444 37 H1 7.0445 2.8966 4.0218 H 1 noname 0.1384 38 H2 6.8323 1.2153 0.9188 H 1 noname 0.1323 39 H3 8.6960 -0.7136 1.5880 H 1 noname 0.0430 40 H4 7.0099 -1.1705 2.3039 H 1 noname 0.0430 41 H5 6.6809 2.0968 0.5503 H 1 noname 0.0639 42 H6 4.6449 3.5025 4.1881 H 1 noname 0.0639 43 H7 7.1658 -2.2721 0.1749 H 1 noname 0.0243 44 H8 6.1597 -0.8202 -0.0441 H 1 noname 0.0243 45 H9 7.8535 -0.8202 -0.5913 H 1 noname 0.0243 46 H10 4.6790 2.7754 -0.8393 H 1 noname 0.0630 47 H11 2.6470 4.1783 2.8026 H 1 noname 0.0630 48 H12 2.3393 4.1254 -3.7814 H 1 noname 0.0502 49 H13 0.5791 3.4428 -3.7898 H 1 noname 0.0502 50 H14 -2.6648 5.2767 0.8479 H 1 noname 0.0459 51 H15 -1.6093 3.7822 1.3135 H 1 noname 0.0459 52 H16 0.7203 7.0133 0.9865 H 1 noname 0.0459 53 H17 -1.0985 7.4884 1.1609 H 1 noname 0.0459 54 H18 -1.8022 5.0892 -1.9717 H 1 noname 0.0331 55 H19 -0.8277 6.6858 -1.7159 H 1 noname 0.0331 56 H20 -2.9395 5.8251 2.9769 H 1 noname 0.0580 57 H21 -2.1671 4.1617 3.4248 H 1 noname 0.0580 58 H22 0.8703 6.4092 3.1801 H 1 noname 0.0580 59 H23 -0.4546 7.7446 3.3395 H 1 noname 0.0580 60 H24 -1.1885 4.9407 -4.0919 H 1 noname 0.0439 61 H25 -0.8209 6.7850 -3.9257 H 1 noname 0.0439 62 H26 3.1867 7.9220 -6.0831 H 1 noname 0.0630 63 H27 2.9206 4.9112 -3.0310 H 1 noname 0.0630 64 H28 5.6432 8.0315 -5.7610 H 1 noname 0.0622 65 H29 5.3772 5.0207 -2.7088 H 1 noname 0.0622 66 H30 6.7385 6.5808 -4.0739 H 1 noname 0.0622 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 27 1 31 25 29 1 32 26 29 1 33 28 30 2 34 28 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 4 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 27 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 35 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1