@MOLECULE 222579 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 0.1694 0.7748 0.4330 S.3 1 noname -0.0969 2 C1 1.5102 1.1776 -0.5833 C.2 1 noname 0.0012 3 C2 -1.2047 1.8829 0.0808 C.3 1 noname -0.0134 4 C3 2.4898 2.1207 -0.1771 C.2 1 noname 0.0550 5 C4 1.6778 0.5797 -1.8583 C.2 1 noname 0.0550 6 N1 3.5192 2.4161 -1.0181 N.2 1 noname -0.2657 7 N2 2.5296 2.7061 1.0463 N.3 1 noname -0.0863 8 N3 2.7662 0.9196 -2.6040 N.2 1 noname -0.2657 9 N4 0.7780 -0.2619 -2.4354 N.3 1 noname -0.0877 10 C5 3.7137 1.8377 -2.2321 C.2 1 noname 0.0617 11 C6 1.8173 3.9476 1.3080 C.3 1 noname 0.0282 12 C7 3.4815 2.1415 1.9818 C.3 1 noname 0.0282 13 C8 0.7222 -1.6692 -2.1071 C.3 1 noname 0.0174 14 C9 -0.0520 0.2788 -3.4821 C.3 1 noname 0.0174 15 C10 4.8198 2.1704 -3.0432 C.2 1 noname -0.0181 16 C11 2.7087 4.9546 2.1087 C.3 1 noname 0.0599 17 C12 4.4830 3.2522 2.4339 C.3 1 noname 0.0599 18 C13 0.6740 -2.5839 -3.3750 C.3 1 noname 0.0112 19 C14 0.2285 -0.4631 -4.8207 C.3 1 noname 0.0112 20 C15 4.9014 1.4876 -4.2903 C.2 1 noname -0.0126 21 C16 5.7776 3.1553 -2.6099 C.2 1 noname -0.0126 22 O1 4.1158 4.5940 1.9833 O.3 1 noname -0.3786 23 N5 0.7602 -1.8581 -4.6851 N.3 1 noname -0.3037 24 C17 5.9636 1.8097 -5.1384 C.2 1 noname -0.0219 25 C18 6.8601 3.4760 -3.4476 C.2 1 noname -0.0219 26 C19 0.2029 -2.6972 -5.7447 C.3 1 noname -0.0132 27 C20 6.9322 2.7985 -4.6953 C.2 1 noname -0.0040 28 N6 8.0229 3.1856 -5.3933 N.3 1 noname -0.1235 29 C21 8.5965 2.2542 -6.2616 C.2 1 noname 0.1210 30 O2 8.1305 1.0943 -6.2640 O.2 1 noname -0.2543 31 N7 9.6561 2.5330 -7.1274 N.3 1 noname -0.1180 32 C22 10.0957 1.5256 -7.9258 C.2 1 noname 0.0128 33 C23 11.2049 1.8906 -8.7444 C.2 1 noname 0.0221 34 C24 9.5901 0.1743 -8.0375 C.2 1 noname -0.0159 35 N8 11.6946 0.9169 -9.5692 N.2 1 noname -0.2473 36 C25 10.1068 -0.8266 -8.8964 C.2 1 noname -0.0194 37 C26 11.2068 -0.3645 -9.6670 C.2 1 noname -0.0041 38 H1 -1.6386 2.2328 1.0175 H 1 noname 0.0347 39 H2 -0.8451 2.7362 -0.4942 H 1 noname 0.0347 40 H3 -1.9625 1.3506 -0.4942 H 1 noname 0.0347 41 H4 1.6304 4.3797 0.3249 H 1 noname 0.0459 42 H5 0.9807 3.6650 1.9471 H 1 noname 0.0459 43 H6 2.8941 1.8419 2.8498 H 1 noname 0.0459 44 H7 4.0378 1.3943 1.4159 H 1 noname 0.0459 45 H8 1.6628 -1.8691 -1.5939 H 1 noname 0.0448 46 H9 -0.2234 -1.7908 -1.5788 H 1 noname 0.0448 47 H10 -1.0758 0.0556 -3.1817 H 1 noname 0.0448 48 H11 0.2686 1.3142 -3.5976 H 1 noname 0.0448 49 H12 2.6179 5.9315 1.6338 H 1 noname 0.0580 50 H13 2.4746 4.8393 3.1670 H 1 noname 0.0580 51 H14 4.4339 3.3049 3.5216 H 1 noname 0.0580 52 H15 5.4331 3.0474 1.9406 H 1 noname 0.0580 53 H16 1.5702 -3.2035 -3.3415 H 1 noname 0.0443 54 H17 -0.3111 -3.0504 -3.3805 H 1 noname 0.0443 55 H18 -0.7376 -0.5812 -5.3116 H 1 noname 0.0443 56 H19 1.0266 0.0911 -5.3146 H 1 noname 0.0443 57 H20 4.1692 0.7371 -4.5882 H 1 noname 0.0630 58 H21 5.6832 3.6583 -1.6474 H 1 noname 0.0630 59 H22 6.0337 1.3106 -6.1049 H 1 noname 0.0639 60 H23 7.6051 4.2121 -3.1453 H 1 noname 0.0639 61 H24 0.3390 -3.7473 -5.4860 H 1 noname 0.0394 62 H25 -0.8605 -2.4850 -5.8548 H 1 noname 0.0394 63 H26 0.7149 -2.4850 -6.6834 H 1 noname 0.0394 64 H27 8.3890 4.1191 -5.2727 H 1 noname 0.1385 65 H28 10.0942 3.4418 -7.1751 H 1 noname 0.1385 66 H29 11.6626 2.8798 -8.7398 H 1 noname 0.0856 67 H30 8.7420 -0.1164 -7.4177 H 1 noname 0.0640 68 H31 9.7038 -1.8375 -8.9574 H 1 noname 0.0639 69 H32 11.7041 -1.0301 -10.3726 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 1 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 1 25 19 23 1 26 20 24 1 27 21 25 2 28 23 26 1 29 24 27 2 30 25 27 1 31 27 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 19 56 1 61 20 57 1 62 21 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 26 62 1 67 26 63 1 68 28 64 1 69 31 65 1 70 33 66 1 71 34 67 1 72 36 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1