@MOLECULE 50315756 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 11.2283 -4.0339 0.0063 O.2 1 noname -0.2544 2 C1 11.2948 -5.2809 -0.0500 C.2 1 noname 0.1203 3 N1 12.5805 -5.8983 -0.0255 N.3 1 noname -0.1231 4 N2 10.0972 -6.0172 -0.1350 N.3 1 noname -0.1235 5 C2 13.8082 -5.2858 0.0952 C.2 1 noname -0.0014 6 C3 8.8842 -5.4332 -0.1062 C.2 1 noname -0.0039 7 C4 14.9375 -6.1632 0.0422 C.2 1 noname -0.0005 8 C5 13.9603 -3.8659 0.2649 C.2 1 noname -0.0005 9 C6 7.8675 -6.3848 0.2383 C.2 1 noname -0.0219 10 C7 8.5996 -4.0249 -0.3412 C.2 1 noname -0.0219 11 C8 16.2448 -5.6013 0.1601 C.2 1 noname 0.0047 12 C9 15.2612 -3.3323 0.3795 C.2 1 noname 0.0047 13 C10 6.5265 -5.9199 0.3693 C.2 1 noname -0.0124 14 C11 7.2601 -3.5888 -0.2049 C.2 1 noname -0.0124 15 N3 16.3200 -4.2217 0.3208 N.2 1 noname -0.2542 16 C12 6.2348 -4.5340 0.1539 C.2 1 noname -0.0181 17 C13 4.8819 -4.0888 0.3034 C.2 1 noname 0.0639 18 N4 4.6329 -2.7615 0.1226 N.2 1 noname -0.2679 19 N5 3.7869 -4.8855 0.5851 N.2 1 noname -0.2572 20 C14 3.4204 -2.1701 0.1594 C.2 1 noname 0.0414 21 C15 2.5239 -4.3538 0.6521 C.2 1 noname 0.0868 22 N6 3.3635 -0.8575 -0.1647 N.3 1 noname -0.0896 23 C16 2.3205 -2.9939 0.4368 C.2 1 noname -0.0393 24 N7 1.3072 -4.8910 0.8826 N.3 1 noname -0.0059 25 C17 3.3560 0.1555 0.8713 C.3 1 noname 0.0281 26 C18 3.4832 -0.5506 -1.5701 C.3 1 noname 0.0281 27 C19 0.9612 -2.7040 0.5265 C.2 1 noname -0.0288 28 C20 0.3618 -3.9242 0.8206 C.2 1 noname -0.1028 29 C21 0.9665 -6.2406 1.1801 C.3 1 noname -0.0410 30 C22 4.2441 1.3803 0.4760 C.3 1 noname 0.0599 31 C23 4.7632 0.3213 -1.7623 C.3 1 noname 0.0599 32 C24 1.0465 -7.1890 -0.0338 C.3 1 noname 0.0145 33 O2 5.2112 1.0457 -0.5699 O.3 1 noname -0.3786 34 N8 1.0382 -8.6202 0.3193 N.3 1 noname -0.2991 35 C25 0.5021 -9.3445 -0.8826 C.3 1 noname 0.0109 36 C26 2.3457 -9.0292 0.9546 C.3 1 noname 0.0109 37 C27 1.1675 -10.7152 -1.1613 C.3 1 noname 0.0081 38 C28 3.3103 -9.7075 -0.0388 C.3 1 noname 0.0081 39 N9 2.6275 -10.7970 -0.8064 N.3 1 noname -0.3141 40 H1 12.6279 -6.9041 -0.1042 H 1 noname 0.1385 41 H2 10.1089 -7.0234 -0.2217 H 1 noname 0.1385 42 H3 14.8047 -7.2376 -0.0853 H 1 noname 0.0655 43 H4 13.0979 -3.2005 0.3064 H 1 noname 0.0655 44 H5 8.1081 -7.4360 0.3968 H 1 noname 0.0639 45 H6 9.3756 -3.3098 -0.6143 H 1 noname 0.0639 46 H7 17.1527 -6.2037 0.1285 H 1 noname 0.0839 47 H8 15.4426 -2.2654 0.5094 H 1 noname 0.0839 48 H9 5.7314 -6.6178 0.6317 H 1 noname 0.0630 49 H10 7.0212 -2.5389 -0.3740 H 1 noname 0.0630 50 H11 2.3225 0.4980 0.9232 H 1 noname 0.0459 51 H12 3.8159 -0.3225 1.7362 H 1 noname 0.0459 52 H13 3.6397 -1.5062 -2.0705 H 1 noname 0.0459 53 H14 2.6127 0.0575 -1.8164 H 1 noname 0.0459 54 H15 0.4748 -1.7374 0.3956 H 1 noname 0.0644 55 H16 -0.7022 -4.0988 0.9806 H 1 noname 0.0792 56 H17 1.7284 -6.5590 1.8916 H 1 noname 0.0486 57 H18 -0.0786 -6.1922 1.4859 H 1 noname 0.0486 58 H19 3.5891 2.1261 0.0258 H 1 noname 0.0580 59 H20 4.8481 1.6392 1.3456 H 1 noname 0.0580 60 H21 5.5808 -0.3650 -1.9826 H 1 noname 0.0580 61 H22 4.5047 1.1068 -2.4724 H 1 noname 0.0580 62 H23 0.1335 -7.0371 -0.6096 H 1 noname 0.0447 63 H24 2.0181 -7.0205 -0.4982 H 1 noname 0.0447 64 H25 -0.5407 -9.5544 -0.6448 H 1 noname 0.0443 65 H26 0.7499 -8.7069 -1.7312 H 1 noname 0.0443 66 H27 2.8251 -8.1006 1.2642 H 1 noname 0.0443 67 H28 2.0880 -9.7837 1.6978 H 1 noname 0.0443 68 H29 0.6761 -11.4305 -0.5018 H 1 noname 0.0441 69 H30 1.1312 -10.8557 -2.2416 H 1 noname 0.0441 70 H31 3.5878 -8.9537 -0.7756 H 1 noname 0.0441 71 H32 4.0811 -10.1997 0.5542 H 1 noname 0.0441 72 H33 3.1632 -11.6046 -1.0909 H 1 noname 0.1223 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 39 1 45 3 40 1 46 4 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 11 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1