@MOLECULE 35578 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 11.7239 -6.8999 0.9133 O.2 1 noname -0.2749 2 C1 10.5916 -6.3845 1.0352 C.2 1 noname 0.0375 3 N1 10.4493 -5.2289 1.6985 N.3 1 noname -0.1344 4 N2 9.5201 -6.9877 0.5025 N.3 1 noname -0.0607 5 C2 9.2355 -4.6765 1.8291 C.2 1 noname -0.0033 6 C3 9.6589 -7.7744 -0.6593 C.3 1 noname -0.0076 7 C4 8.0932 -5.5389 1.8699 C.2 1 noname -0.0222 8 C5 9.1402 -3.2524 1.9214 C.2 1 noname -0.0222 9 C6 6.8003 -4.9453 2.0066 C.2 1 noname -0.0118 10 C7 7.8432 -2.6795 2.0569 C.2 1 noname -0.0118 11 C8 6.6621 -3.5142 2.0971 C.2 1 noname -0.0184 12 C9 5.3724 -2.9154 2.2368 C.2 1 noname 0.0746 13 N3 5.2788 -1.5558 2.2886 N.2 1 noname -0.2583 14 N4 4.2083 -3.6241 2.3551 N.2 1 noname -0.2427 15 C10 4.1310 -0.8607 2.4860 C.2 1 noname 0.0576 16 C11 3.0218 -2.9791 2.5448 C.2 1 noname 0.1132 17 N5 4.2356 0.4735 2.6258 N.3 1 noname -0.0868 18 C12 2.9525 -1.6012 2.6298 C.2 1 noname -0.0167 19 N6 1.7706 -3.4291 2.6941 N.3 1 noname 0.0477 20 C13 4.0379 1.3380 1.4825 C.3 1 noname 0.0281 21 C14 4.7410 0.9292 3.8959 C.3 1 noname 0.0281 22 C15 1.6347 -1.2464 2.8875 C.2 1 noname 0.0335 23 N7 0.9762 -2.4199 2.9244 N.2 1 noname -0.2883 24 C16 1.3964 -4.7912 2.5392 C.3 1 noname -0.0043 25 C17 5.0915 2.4898 1.4619 C.3 1 noname 0.0599 26 C18 6.1237 1.5849 3.6115 C.3 1 noname 0.0599 27 C19 1.8171 -5.5444 3.8332 C.3 1 noname -0.0195 28 C20 -0.0488 -4.9548 1.9312 C.3 1 noname -0.0195 29 O2 6.2614 2.2290 2.3012 O.3 1 noname -0.3786 30 C21 0.7366 -6.5409 4.2125 C.3 1 noname 0.0004 31 C22 -1.1019 -5.0952 3.0565 C.3 1 noname 0.0004 32 N8 -0.7186 -6.1159 4.0664 N.3 1 noname -0.2988 33 C23 -1.3818 -5.8142 5.3565 C.3 1 noname 0.0249 34 C24 -1.4630 -6.9813 6.2846 C.2 1 noname -0.0138 35 C25 -1.9796 -6.8096 7.5936 C.2 1 noname 0.0056 36 C26 -0.9885 -8.2920 5.9195 C.2 1 noname -0.0329 37 N9 -1.9549 -7.9229 8.4108 N.2 1 noname -0.2519 38 C27 -0.9072 -9.4176 6.7670 C.2 1 noname -0.0244 39 C28 -1.4355 -9.1611 8.0473 C.2 1 noname -0.0025 40 H1 11.2569 -4.7743 2.0999 H 1 noname 0.1384 41 H2 8.6320 -6.8529 0.9642 H 1 noname 0.1320 42 H3 9.6266 -8.8300 -0.3893 H 1 noname 0.0397 43 H4 8.8449 -7.5508 -1.3489 H 1 noname 0.0397 44 H5 10.6123 -7.5508 -1.1378 H 1 noname 0.0397 45 H6 8.2050 -6.6208 1.7986 H 1 noname 0.0639 46 H7 10.0294 -2.6228 1.8895 H 1 noname 0.0639 47 H8 5.9184 -5.5850 2.0419 H 1 noname 0.0630 48 H9 7.7540 -1.5956 2.1302 H 1 noname 0.0630 49 H10 4.2198 0.7050 0.6139 H 1 noname 0.0459 50 H11 3.0564 1.7874 1.6334 H 1 noname 0.0459 51 H12 4.0524 1.7024 4.2365 H 1 noname 0.0459 52 H13 4.8973 0.0346 4.4987 H 1 noname 0.0459 53 H14 1.2068 -0.2542 3.0307 H 1 noname 0.0865 54 H15 2.0113 -5.2124 1.7439 H 1 noname 0.0528 55 H16 5.4868 2.5444 0.4476 H 1 noname 0.0580 56 H17 4.6197 3.3638 1.9108 H 1 noname 0.0580 57 H18 6.2344 2.4015 4.3250 H 1 noname 0.0580 58 H19 6.8543 0.7762 3.5912 H 1 noname 0.0580 59 H20 2.7038 -6.1304 3.5911 H 1 noname 0.0299 60 H21 1.8525 -4.8091 4.6370 H 1 noname 0.0299 61 H22 -0.2804 -4.0246 1.4124 H 1 noname 0.0299 62 H23 -0.0576 -5.8991 1.3869 H 1 noname 0.0299 63 H24 0.8602 -7.3661 3.5112 H 1 noname 0.0431 64 H25 0.8746 -6.7082 5.2807 H 1 noname 0.0431 65 H26 -1.1187 -4.1476 3.5948 H 1 noname 0.0431 66 H27 -2.0124 -5.4747 2.5927 H 1 noname 0.0431 67 H28 -0.7437 -5.0819 5.8511 H 1 noname 0.0481 68 H29 -2.4113 -5.5588 5.1054 H 1 noname 0.0481 69 H30 -2.3786 -5.8623 7.9562 H 1 noname 0.0842 70 H31 -0.6557 -8.4485 4.8934 H 1 noname 0.0627 71 H32 -0.4845 -10.3764 6.4669 H 1 noname 0.0638 72 H33 -1.4426 -9.9577 8.7912 H 1 noname 0.0839 @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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 3 40 1 46 4 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 20 49 1 55 20 50 1 56 21 51 1 57 21 52 1 58 22 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 33 67 1 73 33 68 1 74 35 69 1 75 36 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1