@MOLECULE 50315084 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 -12.1418 -8.5689 4.5682 O.2 1 noname -0.2544 2 C1 -12.5759 -8.6257 5.7390 C.2 1 noname 0.1200 3 N1 -12.6379 -9.8040 6.3741 N.3 1 noname -0.1234 4 N2 -12.9794 -7.5084 6.3590 N.3 1 noname -0.1264 5 C2 -12.2344 -10.9214 5.7541 C.2 1 noname -0.0025 6 C3 -12.9174 -6.3301 5.7239 C.2 1 noname -0.0206 7 C4 -11.1962 -10.8150 4.7699 C.2 1 noname -0.0216 8 C5 -12.8609 -12.1554 6.1082 C.2 1 noname -0.0216 9 C6 -13.3359 -5.1711 6.3670 C.2 1 noname -0.0318 10 C7 -12.4347 -6.2668 4.4220 C.2 1 noname -0.0318 11 C8 -10.7666 -12.0035 4.1060 C.2 1 noname -0.0110 12 C9 -12.4204 -13.3286 5.4368 C.2 1 noname -0.0110 13 C10 -13.2717 -3.9488 5.7083 C.2 1 noname -0.0450 14 C11 -12.3704 -5.0446 3.7632 C.2 1 noname -0.0450 15 C12 -11.3765 -13.2679 4.4314 C.2 1 noname -0.0178 16 C13 -12.7889 -3.8856 4.4063 C.2 1 noname -0.0472 17 C14 -10.9672 -14.4605 3.7787 C.2 1 noname 0.0803 18 C15 -12.7215 -2.6017 3.7143 C.3 1 noname 0.0228 19 N3 -11.5756 -15.6016 4.1669 N.2 1 noname -0.2421 20 N4 -10.0190 -14.5690 2.8038 N.2 1 noname -0.2421 21 N5 -13.9755 -2.3663 3.0006 N.3 1 noname -0.3050 22 C16 -11.3190 -16.8201 3.6619 C.2 1 noname 0.0972 23 C17 -9.7124 -15.7876 2.2841 C.2 1 noname 0.0972 24 C18 -13.9079 -1.0807 2.3077 C.3 1 noname -0.0133 25 C19 -15.0832 -2.3480 3.9547 C.3 1 noname -0.0133 26 N6 -10.3642 -16.8859 2.7318 N.2 1 noname -0.2291 27 N7 -11.9953 -17.9160 4.0706 N.3 1 noname -0.0519 28 N8 -8.7953 -15.9997 1.3318 N.3 1 noname -0.0519 29 C20 -11.2636 -19.0768 4.5393 C.3 1 noname 0.0380 30 C21 -13.4222 -17.7994 4.1706 C.3 1 noname 0.0299 31 C22 -7.4286 -15.5925 1.5444 C.3 1 noname 0.0380 32 C23 -9.1631 -16.8391 0.2179 C.3 1 noname 0.0299 33 C24 -11.8949 -19.6387 5.8511 C.3 1 noname 0.0625 34 C25 -11.1785 -20.2246 3.5152 C.3 1 noname -0.0468 35 C26 -13.7667 -17.9128 5.6806 C.3 1 noname 0.0600 36 C27 -6.3912 -16.6043 0.9026 C.3 1 noname 0.0625 37 C28 -7.2139 -14.1980 0.9525 C.3 1 noname -0.0468 38 C29 -8.3063 -18.1432 0.3459 C.3 1 noname 0.0600 39 O2 -12.8651 -18.7438 6.4841 O.3 1 noname -0.3783 40 O3 -6.8817 -17.9569 0.6505 O.3 1 noname -0.3783 41 H1 -12.9886 -9.8500 7.3201 H 1 noname 0.1385 42 H2 -13.3301 -7.5544 7.3050 H 1 noname 0.1385 43 H3 -10.7437 -9.8524 4.5316 H 1 noname 0.0639 44 H4 -13.6462 -12.2000 6.8628 H 1 noname 0.0639 45 H5 -13.7145 -5.2207 7.3880 H 1 noname 0.0639 46 H6 -12.1065 -7.1757 3.9176 H 1 noname 0.0639 47 H7 -9.9780 -11.9458 3.3558 H 1 noname 0.0630 48 H8 -12.8855 -14.2801 5.6944 H 1 noname 0.0630 49 H9 -13.5999 -3.0399 6.2126 H 1 noname 0.0626 50 H10 -11.9919 -4.9950 2.7422 H 1 noname 0.0626 51 H11 -12.6479 -1.8334 4.4840 H 1 noname 0.0480 52 H12 -11.9412 -2.6927 2.9587 H 1 noname 0.0480 53 H13 -13.8656 -0.2748 3.0404 H 1 noname 0.0394 54 H14 -13.0152 -1.0511 1.6831 H 1 noname 0.0394 55 H15 -14.7927 -0.9577 1.6831 H 1 noname 0.0394 56 H16 -14.6879 -2.3546 4.9705 H 1 noname 0.0394 57 H17 -15.6791 -1.4481 3.8024 H 1 noname 0.0394 58 H18 -15.7084 -3.2279 3.8024 H 1 noname 0.0394 59 H19 -10.2704 -18.6502 4.6801 H 1 noname 0.0493 60 H20 -13.6685 -16.7933 3.8310 H 1 noname 0.0459 61 H21 -13.8341 -18.6655 3.6526 H 1 noname 0.0459 62 H22 -7.3426 -15.5740 2.6309 H 1 noname 0.0493 63 H23 -10.2126 -17.0940 0.3652 H 1 noname 0.0459 64 H24 -8.8531 -16.3035 -0.6794 H 1 noname 0.0459 65 H25 -12.4760 -20.5180 5.5731 H 1 noname 0.0582 66 H26 -11.0889 -19.7262 6.5797 H 1 noname 0.0582 67 H27 -11.1079 -21.1766 4.0413 H 1 noname 0.0247 68 H28 -12.0712 -20.2205 2.8898 H 1 noname 0.0247 69 H29 -10.2961 -20.0889 2.8898 H 1 noname 0.0247 70 H30 -13.6538 -16.9131 6.1002 H 1 noname 0.0580 71 H31 -14.7273 -18.4242 5.7418 H 1 noname 0.0580 72 H32 -6.1536 -16.2273 -0.0921 H 1 noname 0.0582 73 H33 -5.5965 -16.7510 1.6341 H 1 noname 0.0582 74 H34 -7.1025 -13.4739 1.7595 H 1 noname 0.0247 75 H35 -6.3136 -14.1988 0.3381 H 1 noname 0.0247 76 H36 -8.0728 -13.9280 0.3381 H 1 noname 0.0247 77 H37 -8.6919 -18.6853 1.2094 H 1 noname 0.0580 78 H38 -8.3064 -18.6134 -0.6374 H 1 noname 0.0580 @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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 29 27 1 32 27 30 1 33 31 28 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 31 37 1 40 32 38 1 41 33 39 1 42 35 39 1 43 36 40 1 44 38 40 1 45 3 41 1 46 4 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 18 51 1 56 18 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 25 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 37 74 1 79 37 75 1 80 37 76 1 81 38 77 1 82 38 78 1 @SUBSTRUCTURE 1 noname 1