@MOLECULE 50305297 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.3413 -2.8113 -1.2136 O.3 1 noname -0.3786 2 C1 2.2328 -1.8513 -0.1141 C.3 1 noname 0.0599 3 C2 1.3029 -2.9359 -2.2367 C.3 1 noname 0.0599 4 C3 0.7733 -1.4946 0.3306 C.3 1 noname 0.0282 5 C4 -0.0337 -2.1933 -1.9459 C.3 1 noname 0.0282 6 N1 -0.2222 -2.1204 -0.5169 N.3 1 noname -0.0797 7 C5 -1.3268 -2.7434 -0.0167 C.2 1 noname 0.0750 8 N2 -1.3282 -4.1019 0.0419 N.2 1 noname -0.2526 9 C6 -2.5313 -2.0952 0.3316 C.2 1 noname 0.0131 10 C7 -2.4165 -4.8447 0.3767 C.2 1 noname 0.0690 11 N3 -2.9039 -0.8065 0.3847 N.2 1 noname -0.2212 12 C8 -3.6384 -2.8661 0.6663 C.2 1 noname 0.1236 13 N4 -3.5806 -4.2109 0.6775 N.2 1 noname -0.2412 14 C9 -2.3519 -6.2442 0.4062 C.2 1 noname 0.0238 15 C10 -4.2053 -0.7954 0.7545 C.2 1 noname -0.0424 16 N5 -4.6608 -2.0542 0.9286 N.3 1 noname 0.0172 17 C11 -3.5110 -7.0131 0.7557 C.2 1 noname 0.0194 18 C12 -1.1211 -6.9201 0.0898 C.2 1 noname 0.0243 19 C13 -5.9630 -2.4346 1.3128 C.3 1 noname -0.0327 20 N6 -3.3943 -8.3790 0.7733 N.2 1 noname -0.2344 21 C14 -1.0276 -8.3410 0.1159 C.2 1 noname 0.0443 22 C15 -6.0394 -2.5232 2.8383 C.3 1 noname -0.0211 23 C16 -6.2960 -3.7988 0.7054 C.3 1 noname -0.0211 24 C17 -2.2152 -9.0403 0.4707 C.2 1 noname 0.0376 25 O2 0.1207 -8.9869 -0.1788 O.3 1 noname -0.2768 26 C18 -7.4524 -2.9359 3.2551 C.3 1 noname 0.0003 27 C19 -7.7090 -4.2115 1.1222 C.3 1 noname 0.0003 28 N7 -8.1602 -3.9308 2.4720 N.3 1 noname -0.2988 29 C20 -9.5867 -3.6112 2.4524 C.3 1 noname 0.0234 30 C21 -10.1036 -3.6088 3.8179 C.2 1 noname -0.0574 31 C22 -11.4448 -3.3293 4.0528 C.2 1 noname -0.0551 32 C23 -9.2545 -3.8860 4.8829 C.2 1 noname -0.0551 33 C24 -11.9369 -3.3270 5.3527 C.2 1 noname -0.0643 34 C25 -9.7467 -3.8837 6.1829 C.2 1 noname -0.0643 35 C26 -11.0878 -3.6042 6.4178 C.2 1 noname -0.0588 36 C27 -11.6047 -3.6018 7.7832 C.3 1 noname -0.0023 37 H1 2.7036 -2.3582 0.7281 H 1 noname 0.0580 38 H2 2.6720 -0.9378 -0.5152 H 1 noname 0.0580 39 H3 1.7379 -2.4611 -3.1161 H 1 noname 0.0580 40 H4 1.0706 -4.0008 -2.2511 H 1 noname 0.0580 41 H5 0.6127 -1.9306 1.3165 H 1 noname 0.0459 42 H6 0.6342 -0.4242 0.1788 H 1 noname 0.0459 43 H7 0.0703 -1.1615 -2.2815 H 1 noname 0.0459 44 H8 -0.8527 -2.8080 -2.3193 H 1 noname 0.0459 45 H9 -4.8046 0.1044 0.8931 H 1 noname 0.1016 46 H10 -4.4720 -6.5633 1.0057 H 1 noname 0.0847 47 H11 -0.2370 -6.3409 -0.1764 H 1 noname 0.0658 48 H12 -6.6145 -1.6523 0.9232 H 1 noname 0.0511 49 H13 -5.3735 -3.3316 3.1402 H 1 noname 0.0299 50 H14 -5.8805 -1.5148 3.2204 H 1 noname 0.0299 51 H15 -6.3132 -3.6659 -0.3763 H 1 noname 0.0299 52 H16 -5.6123 -4.5188 1.1552 H 1 noname 0.0299 53 H17 -2.2220 -10.1294 0.5124 H 1 noname 0.0867 54 H18 0.5650 -9.2368 0.6347 H 1 noname 0.2182 55 H19 -7.3475 -3.4088 4.2315 H 1 noname 0.0431 56 H20 -8.0670 -2.0423 3.1456 H 1 noname 0.0431 57 H21 -8.3851 -3.6240 0.5011 H 1 noname 0.0431 58 H22 -7.7279 -5.3001 1.0694 H 1 noname 0.0431 59 H23 -9.6758 -2.5904 2.0809 H 1 noname 0.0481 60 H24 -10.0852 -4.4272 1.9292 H 1 noname 0.0481 61 H25 -12.1106 -3.1119 3.2176 H 1 noname 0.0626 62 H26 -8.2028 -4.1052 4.6987 H 1 noname 0.0626 63 H27 -12.9886 -3.1078 5.5370 H 1 noname 0.0625 64 H28 -9.0808 -4.1011 7.0181 H 1 noname 0.0625 65 H29 -11.7340 -4.6288 8.1246 H 1 noname 0.0279 66 H30 -10.9007 -3.0873 8.4373 H 1 noname 0.0279 67 H31 -12.5654 -3.0873 7.8071 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 15 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 29 59 1 65 29 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 34 64 1 70 36 65 1 71 36 66 1 72 36 67 1 @SUBSTRUCTURE 1 noname 1