@MOLECULE 35593 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 0.9427 -1.5426 4.6637 O.2 1 noname -0.2522 2 C1 2.1322 -1.4604 5.0389 C.2 1 noname 0.0503 3 O2 2.9138 -2.5611 5.0509 O.3 1 noname -0.2025 4 N1 2.6316 -0.2798 5.4292 N.3 1 noname -0.0285 5 C2 2.6848 -3.6048 4.1157 C.3 1 noname 0.0467 6 C3 4.0597 -0.1910 5.8776 C.3 1 noname 0.0099 7 C4 1.7556 0.9375 5.4125 C.3 1 noname 0.0099 8 C5 4.3750 0.9877 6.8354 C.3 1 noname -0.0190 9 C6 2.5259 2.2826 5.3683 C.3 1 noname -0.0190 10 C7 3.6313 2.3212 6.4764 C.3 1 noname 0.0498 11 N2 3.1934 2.9568 7.6820 N.3 1 noname 0.0477 12 N3 1.9890 2.9464 8.2000 N.2 1 noname -0.2883 13 C8 3.9988 3.6822 8.4777 C.2 1 noname 0.1132 14 C9 1.9292 3.6673 9.3378 C.2 1 noname 0.0335 15 N4 5.3329 3.9525 8.4071 N.2 1 noname -0.2427 16 C10 3.2172 4.1533 9.5218 C.2 1 noname -0.0167 17 C11 5.9422 4.7162 9.3573 C.2 1 noname 0.0746 18 C12 3.8311 4.9381 10.5146 C.2 1 noname 0.0576 19 N5 5.1532 5.1898 10.3634 N.2 1 noname -0.2583 20 C13 7.3393 5.0133 9.3701 C.2 1 noname -0.0180 21 N6 3.2770 5.3675 11.6703 N.3 1 noname -0.0868 22 C14 7.8478 5.7613 10.4817 C.2 1 noname -0.0118 23 C15 8.1842 4.5517 8.2972 C.2 1 noname -0.0118 24 C16 2.5592 6.6222 11.7248 C.3 1 noname 0.0281 25 C17 3.6047 4.5921 12.8418 C.3 1 noname 0.0281 26 C18 9.2118 6.0497 10.5221 C.2 1 noname -0.0218 27 C19 9.5658 4.8522 8.3229 C.2 1 noname -0.0218 28 C20 2.9154 7.4300 13.0126 C.3 1 noname 0.0599 29 C21 4.4209 5.5175 13.7882 C.3 1 noname 0.0599 30 C22 10.0578 5.6005 9.4312 C.2 1 noname -0.0033 31 O3 4.0520 6.9324 13.7870 O.3 1 noname -0.3786 32 N7 11.3900 5.8332 9.3214 N.3 1 noname -0.1235 33 C23 11.8911 6.9948 9.9045 C.2 1 noname 0.1203 34 O4 11.0640 7.7828 10.4119 O.2 1 noname -0.2544 35 N8 13.2535 7.3576 9.9710 N.3 1 noname -0.1231 36 C24 13.5979 8.5265 10.5862 C.2 1 noname -0.0014 37 C25 15.0121 8.7650 10.5387 C.2 1 noname -0.0005 38 C26 12.6590 9.4536 11.2286 C.2 1 noname -0.0005 39 C27 15.4763 9.9671 11.1545 C.2 1 noname 0.0047 40 C28 13.1561 10.6309 11.8259 C.2 1 noname 0.0047 41 N9 14.5187 10.7795 11.7342 N.2 1 noname -0.2542 42 H1 2.4811 -4.5329 4.6496 H 1 noname 0.0536 43 H2 1.8294 -3.3505 3.4897 H 1 noname 0.0536 44 H3 3.5680 -3.7320 3.4897 H 1 noname 0.0536 45 H4 4.2310 -1.1029 6.4497 H 1 noname 0.0437 46 H5 4.6284 -0.0041 4.9668 H 1 noname 0.0437 47 H6 1.1983 0.8722 4.4779 H 1 noname 0.0437 48 H7 1.2262 0.9183 6.3651 H 1 noname 0.0437 49 H8 3.9924 0.6833 7.8096 H 1 noname 0.0299 50 H9 5.4378 1.1926 6.7071 H 1 noname 0.0299 51 H10 3.0428 2.3091 4.4090 H 1 noname 0.0299 52 H11 1.8031 3.0588 5.6195 H 1 noname 0.0299 53 H12 4.3704 3.0022 6.0543 H 1 noname 0.0528 54 H13 1.0484 3.8208 9.9612 H 1 noname 0.0865 55 H14 7.2028 6.1078 11.2892 H 1 noname 0.0630 56 H15 7.7783 3.9750 7.4661 H 1 noname 0.0630 57 H16 2.9200 7.1898 10.8670 H 1 noname 0.0459 58 H17 1.5079 6.3419 11.7896 H 1 noname 0.0459 59 H18 2.6552 4.3569 13.3227 H 1 noname 0.0459 60 H19 4.2557 3.7881 12.4985 H 1 noname 0.0459 61 H20 9.6022 6.6056 11.3746 H 1 noname 0.0639 62 H21 10.2250 4.5205 7.5207 H 1 noname 0.0639 63 H22 3.2328 8.4194 12.6832 H 1 noname 0.0580 64 H23 2.0682 7.3271 13.6906 H 1 noname 0.0580 65 H24 4.2055 5.1889 14.8049 H 1 noname 0.0580 66 H25 5.4466 5.5113 13.4193 H 1 noname 0.0580 67 H26 11.9786 5.1753 8.8308 H 1 noname 0.1385 68 H27 13.9830 6.7800 9.5779 H 1 noname 0.1385 69 H28 15.6993 8.0682 10.0588 H 1 noname 0.0655 70 H29 11.5857 9.2666 11.2622 H 1 noname 0.0655 71 H30 16.5273 10.2550 11.1813 H 1 noname 0.0839 72 H31 12.5315 11.3731 12.3231 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 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 5 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 7 48 1 54 8 49 1 55 8 50 1 56 9 51 1 57 9 52 1 58 10 53 1 59 14 54 1 60 22 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 32 67 1 73 35 68 1 74 37 69 1 75 38 70 1 76 39 71 1 77 40 72 1 @SUBSTRUCTURE 1 noname 1