@MOLECULE 178309 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5046 -1.0994 2.1559 O.2 1 noname -0.2897 2 C1 -1.2611 -0.8592 0.9536 C.2 1 noname 0.0348 3 N1 -1.8369 -1.5719 -0.1966 N.3 1 noname -0.0707 4 C2 -0.3474 0.1875 0.4527 C.2 1 noname 0.0418 5 C3 -0.9940 -2.7149 -0.6108 C.3 1 noname 0.0323 6 C4 0.8720 -0.2624 -0.1231 C.2 1 noname 0.1071 7 C5 -0.6613 1.5914 0.4988 C.2 1 noname 0.0733 8 C6 0.3707 -2.3143 -1.2389 C.3 1 noname 0.0840 9 O2 1.2237 -1.5931 -0.3192 O.3 1 noname -0.2254 10 N2 1.7939 0.6622 -0.5110 N.2 1 noname -0.2070 11 N3 0.3363 2.3792 0.0579 N.2 1 noname -0.2358 12 C7 -1.8679 2.3189 0.9357 C.2 1 noname -0.0278 13 C8 1.0951 -3.5700 -1.7283 C.3 1 noname -0.0342 14 C9 0.0574 -1.3542 -2.3882 C.3 1 noname -0.0342 15 C10 1.5497 1.9945 -0.4039 C.2 1 noname 0.1036 16 C11 -1.9315 3.7686 0.9433 C.2 1 noname -0.0201 17 C12 -3.0430 1.6017 1.3683 C.2 1 noname -0.0201 18 N4 2.4397 2.9764 -0.7145 N.3 1 noname -0.0531 19 C13 -3.1018 4.4713 1.3760 C.2 1 noname -0.0253 20 C14 -4.2246 2.2552 1.8087 C.2 1 noname -0.0253 21 C15 3.0848 3.0317 -2.0079 C.3 1 noname 0.0296 22 C16 2.6118 4.0725 0.2174 C.3 1 noname 0.0296 23 C17 -4.2204 3.6869 1.8034 C.2 1 noname -0.0065 24 C18 3.1688 4.4886 -2.6011 C.3 1 noname 0.0600 25 C19 2.0742 5.3748 -0.4610 C.3 1 noname 0.0600 26 N5 -5.3217 4.3263 2.2205 N.3 1 noname -0.1350 27 O3 2.4145 5.5201 -1.8794 O.3 1 noname -0.3786 28 C20 -6.1135 3.7642 3.1439 C.2 1 noname 0.0382 29 O4 -7.1408 4.3607 3.5330 O.2 1 noname -0.2747 30 N6 -5.8042 2.5627 3.6501 N.3 1 noname -0.0587 31 C21 -6.6374 1.9713 4.6217 C.3 1 noname 0.0011 32 C22 -6.0620 0.6132 5.0286 C.3 1 noname -0.0521 33 H1 -2.7026 -1.3093 -0.6458 H 1 noname 0.1314 34 H2 -0.7686 -3.2430 0.3157 H 1 noname 0.0463 35 H3 -1.5656 -3.2106 -1.3955 H 1 noname 0.0463 36 H4 1.4313 -4.1529 -0.8709 H 1 noname 0.0260 37 H5 0.4140 -4.1705 -2.3314 H 1 noname 0.0260 38 H6 1.9558 -3.2811 -2.3314 H 1 noname 0.0260 39 H7 -0.1865 -1.9264 -3.2833 H 1 noname 0.0260 40 H8 -0.7908 -0.7262 -2.1160 H 1 noname 0.0260 41 H9 0.9265 -0.7262 -2.5841 H 1 noname 0.0260 42 H10 -1.0705 4.3495 0.6127 H 1 noname 0.0630 43 H11 -3.0378 0.5118 1.3621 H 1 noname 0.0630 44 H12 -3.1398 5.5607 1.3799 H 1 noname 0.0639 45 H13 -5.0940 1.6847 2.1355 H 1 noname 0.0639 46 H14 4.1038 2.6963 -1.8154 H 1 noname 0.0459 47 H15 2.4332 2.4491 -2.6592 H 1 noname 0.0459 48 H16 1.9725 3.8407 1.0692 H 1 noname 0.0459 49 H17 3.6878 4.1775 0.3561 H 1 noname 0.0459 50 H18 4.2067 4.8076 -2.5062 H 1 noname 0.0580 51 H19 2.6962 4.4564 -3.5828 H 1 noname 0.0580 52 H20 0.9861 5.3102 -0.4504 H 1 noname 0.0580 53 H21 2.5751 6.2130 0.0233 H 1 noname 0.0580 54 H22 -5.5549 5.2319 1.8389 H 1 noname 0.1384 55 H23 -4.9657 2.1150 3.3086 H 1 noname 0.1323 56 H24 -6.5882 2.6338 5.4859 H 1 noname 0.0430 57 H25 -7.5896 1.8002 4.1196 H 1 noname 0.0430 58 H26 -6.0320 0.5423 6.1159 H 1 noname 0.0243 59 H27 -6.6916 -0.1823 4.6299 H 1 noname 0.0243 60 H28 -5.0526 0.5121 4.6299 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 8 14 1 14 8 9 1 15 10 15 2 16 11 15 1 17 12 16 2 18 12 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 27 1 31 26 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 3 33 1 37 5 34 1 38 5 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 14 41 1 45 16 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1