@MOLECULE 50315219 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 0.9087 5.9085 -9.3545 O.2 1 noname -0.2544 2 C1 0.6268 7.0639 -8.9696 C.2 1 noname 0.1203 3 N1 0.0639 7.9303 -9.9365 N.3 1 noname -0.1231 4 N2 0.9018 7.3583 -7.6320 N.3 1 noname -0.1234 5 C2 -0.1530 7.4733 -11.2046 C.2 1 noname -0.0014 6 C3 1.3420 6.3472 -6.8376 C.2 1 noname -0.0025 7 C4 -0.6878 8.4924 -12.0504 C.2 1 noname -0.0005 8 C5 0.1170 6.1194 -11.6776 C.2 1 noname -0.0005 9 C6 1.0314 4.9360 -7.0022 C.2 1 noname -0.0216 10 C7 2.1855 6.8366 -5.7980 C.2 1 noname -0.0216 11 C8 -0.9535 8.1364 -13.3986 C.2 1 noname 0.0047 12 C9 -0.1569 5.7922 -13.0260 C.2 1 noname 0.0047 13 C10 1.5916 4.0020 -6.1159 C.2 1 noname -0.0110 14 C11 2.7347 5.8936 -4.9030 C.2 1 noname -0.0110 15 N3 -0.6680 6.8345 -13.7620 N.2 1 noname -0.2542 16 C12 2.4380 4.4837 -5.0696 C.2 1 noname -0.0178 17 C13 2.9977 3.5018 -4.1880 C.2 1 noname 0.0802 18 N4 3.8451 3.8891 -3.1959 N.2 1 noname -0.2426 19 N5 2.7515 2.1509 -4.3161 N.2 1 noname -0.2426 20 C14 4.4391 3.0041 -2.3488 C.2 1 noname 0.0970 21 C15 3.3250 1.2242 -3.4931 C.2 1 noname 0.0970 22 N6 4.1460 1.7113 -2.5445 N.2 1 noname -0.2296 23 N7 5.3665 3.2724 -1.3734 N.3 1 noname -0.0534 24 N8 3.2208 -0.1511 -3.5321 N.3 1 noname -0.0534 25 C16 6.3790 4.2829 -1.6731 C.3 1 noname 0.0325 26 C17 5.3778 2.4372 -0.1539 C.3 1 noname 0.0325 27 C18 3.2194 -0.8585 -4.8129 C.3 1 noname 0.0325 28 C19 3.3116 -0.8974 -2.2604 C.3 1 noname 0.0325 29 C20 7.6419 4.1448 -0.7481 C.3 1 noname 0.0713 30 C21 6.7599 2.4766 0.5845 C.3 1 noname 0.0713 31 C22 4.0532 -2.2050 -4.7148 C.3 1 noname 0.0713 32 C23 4.2457 -2.1506 -2.4122 C.3 1 noname 0.0713 33 O2 7.8072 2.7519 -0.3783 O.3 1 noname -0.3721 34 C24 7.4181 4.8175 0.6196 C.3 1 noname -0.0229 35 C25 6.8540 3.6947 1.5170 C.3 1 noname -0.0229 36 O3 3.6735 -2.9070 -3.5012 O.3 1 noname -0.3721 37 C26 5.5620 -2.0120 -4.4542 C.3 1 noname -0.0229 38 C27 5.6772 -1.8534 -2.9203 C.3 1 noname -0.0229 39 H1 -0.1855 8.8846 -9.7194 H 1 noname 0.1385 40 H2 0.7848 8.2845 -7.2466 H 1 noname 0.1385 41 H3 -0.8848 9.4994 -11.6825 H 1 noname 0.0655 42 H4 0.5245 5.3501 -11.0217 H 1 noname 0.0655 43 H5 0.3750 4.5761 -7.7945 H 1 noname 0.0639 44 H6 2.4038 7.8991 -5.6908 H 1 noname 0.0639 45 H7 -1.3615 8.8365 -14.1276 H 1 noname 0.0839 46 H8 0.0135 4.8094 -13.4654 H 1 noname 0.0839 47 H9 1.3769 2.9402 -6.2359 H 1 noname 0.0630 48 H10 3.3771 6.2482 -4.0969 H 1 noname 0.0630 49 H11 6.6946 4.0687 -2.6941 H 1 noname 0.0462 50 H12 5.9024 5.2347 -1.4383 H 1 noname 0.0462 51 H13 4.6443 2.8952 0.5096 H 1 noname 0.0462 52 H14 5.2302 1.4170 -0.5082 H 1 noname 0.0462 53 H15 2.1765 -1.1221 -4.9888 H 1 noname 0.0462 54 H16 3.7373 -0.1931 -5.5037 H 1 noname 0.0462 55 H17 3.7894 -0.2144 -1.5580 H 1 noname 0.0462 56 H18 2.3026 -1.2610 -2.0661 H 1 noname 0.0462 57 H19 8.5113 4.5278 -1.2826 H 1 noname 0.0616 58 H20 6.9177 1.5231 1.0885 H 1 noname 0.0616 59 H21 3.8565 -2.7623 -5.6306 H 1 noname 0.0616 60 H22 4.2951 -2.6748 -1.4578 H 1 noname 0.0616 61 H23 8.3935 5.1021 1.0141 H 1 noname 0.0294 62 H24 6.6392 5.5701 0.4968 H 1 noname 0.0294 63 H25 5.8403 3.9728 1.8056 H 1 noname 0.0294 64 H26 7.5968 3.4717 2.2829 H 1 noname 0.0294 65 H27 6.0684 -2.9361 -4.7330 H 1 noname 0.0294 66 H28 5.8602 -1.0681 -4.9105 H 1 noname 0.0294 67 H29 5.9005 -0.8083 -2.7060 H 1 noname 0.0294 68 H30 6.3360 -2.6387 -2.5495 H 1 noname 0.0294 @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 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 33 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 36 1 43 34 35 1 44 37 38 1 45 3 39 1 46 4 40 1 47 7 41 1 48 8 42 1 49 9 43 1 50 10 44 1 51 11 45 1 52 12 46 1 53 13 47 1 54 14 48 1 55 25 49 1 56 25 50 1 57 26 51 1 58 26 52 1 59 27 53 1 60 27 54 1 61 28 55 1 62 28 56 1 63 29 57 1 64 30 58 1 65 31 59 1 66 32 60 1 67 34 61 1 68 34 62 1 69 35 63 1 70 35 64 1 71 37 65 1 72 37 66 1 73 38 67 1 74 38 68 1 @SUBSTRUCTURE 1 noname 1