@MOLECULE 50315088 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7569 -3.2039 1.8907 O.2 1 noname -0.2544 2 C1 -7.6386 -4.4424 1.7695 C.2 1 noname 0.1202 3 N1 -6.4885 -4.9652 1.3229 N.3 1 noname -0.1234 4 N2 -8.6621 -5.2473 2.0862 N.3 1 noname -0.1232 5 C2 -5.4650 -4.1602 1.0062 C.2 1 noname -0.0025 6 C3 -9.8123 -4.7246 2.5328 C.2 1 noname -0.0051 7 C4 -5.3349 -2.9175 1.7109 C.2 1 noname -0.0216 8 C5 -4.5613 -4.5851 -0.0152 C.2 1 noname -0.0216 9 C6 -10.8739 -5.5595 2.8613 C.2 1 noname -0.0197 10 C7 -9.9437 -3.3474 2.6675 C.2 1 noname -0.0197 11 C8 -4.2471 -2.0571 1.3735 C.2 1 noname -0.0110 12 C9 -3.4839 -3.7154 -0.3381 C.2 1 noname -0.0110 13 C10 -12.0670 -5.0173 3.3245 C.2 1 noname -0.0096 14 C11 -11.1368 -2.8052 3.1308 C.2 1 noname -0.0096 15 C12 -3.3157 -2.4471 0.3453 C.2 1 noname -0.0178 16 C13 -12.1984 -3.6401 3.4593 C.2 1 noname -0.0108 17 C14 -2.2302 -1.6030 -0.0088 C.2 1 noname 0.0803 18 C15 -13.3915 -3.0979 3.9225 C.2 1 noname 0.0125 19 N3 -1.3937 -2.0625 -0.9638 N.2 1 noname -0.2421 20 N4 -1.9459 -0.3788 0.5220 N.2 1 noname -0.2421 21 O2 -13.5098 -1.8594 4.0437 O.2 1 noname -0.2955 22 N5 -14.4150 -3.9028 4.2392 N.3 1 noname -0.0724 23 C16 -0.3178 -1.4031 -1.4257 C.2 1 noname 0.0972 24 C17 -0.8521 0.3097 0.0995 C.2 1 noname 0.0972 25 C18 -15.6252 -3.3527 4.7091 C.3 1 noname -0.0057 26 C19 -14.2816 -5.2998 4.1025 C.3 1 noname -0.0057 27 N6 -0.0589 -0.2230 -0.8589 N.2 1 noname -0.2291 28 N7 0.4549 -1.9066 -2.4132 N.3 1 noname -0.0519 29 N8 -0.4846 1.5117 0.5612 N.3 1 noname -0.0519 30 C20 1.8856 -2.0296 -2.2121 C.3 1 noname 0.0380 31 C21 -0.2228 -2.4488 -3.5561 C.3 1 noname 0.0299 32 C22 -0.2283 1.6952 1.9681 C.3 1 noname 0.0380 33 C23 -0.1339 2.5251 -0.4035 C.3 1 noname 0.0299 34 C24 2.3976 -3.4201 -2.7016 C.3 1 noname 0.0625 35 C25 2.7170 -0.9366 -2.9105 C.3 1 noname -0.0468 36 C26 0.0550 -3.9767 -3.5466 C.3 1 noname 0.0600 37 C27 0.9621 2.7064 2.2371 C.3 1 noname 0.0625 38 C28 -1.4964 2.2059 2.6552 C.3 1 noname -0.0468 39 C29 1.4031 2.7754 -0.2420 C.3 1 noname 0.0600 40 O3 1.3367 -4.3925 -2.9692 O.3 1 noname -0.3783 41 O4 1.8984 2.9080 1.1342 O.3 1 noname -0.3783 42 H1 -6.3929 -5.9659 1.2251 H 1 noname 0.1385 43 H2 -8.5665 -6.2480 1.9883 H 1 noname 0.1385 44 H3 -6.0470 -2.6332 2.4857 H 1 noname 0.0639 45 H4 -4.6891 -5.5377 -0.5293 H 1 noname 0.0639 46 H5 -10.7708 -6.6395 2.7557 H 1 noname 0.0639 47 H6 -9.1112 -2.6927 2.4099 H 1 noname 0.0639 48 H7 -4.1284 -1.1087 1.8974 H 1 noname 0.0630 49 H8 -2.7828 -4.0228 -1.1141 H 1 noname 0.0630 50 H9 -12.8995 -5.6720 3.5822 H 1 noname 0.0631 51 H10 -11.2399 -1.7252 3.2364 H 1 noname 0.0631 52 H11 -15.6253 -3.3527 5.7991 H 1 noname 0.0399 53 H12 -15.7248 -2.3299 4.3457 H 1 noname 0.0399 54 H13 -16.4612 -3.9504 4.3457 H 1 noname 0.0399 55 H14 -14.2378 -5.7589 5.0901 H 1 noname 0.0399 56 H15 -15.1379 -5.6948 3.5559 H 1 noname 0.0399 57 H16 -13.3660 -5.5256 3.5559 H 1 noname 0.0399 58 H17 1.9535 -1.8940 -1.1327 H 1 noname 0.0493 59 H18 -1.2866 -2.2864 -3.3828 H 1 noname 0.0459 60 H19 0.2600 -2.0117 -4.4302 H 1 noname 0.0459 61 H20 0.0227 0.6900 2.3067 H 1 noname 0.0493 62 H21 -0.3156 2.0848 -1.3839 H 1 noname 0.0459 63 H22 -0.6686 3.4262 -0.1032 H 1 noname 0.0459 64 H23 2.8724 -3.2612 -3.6698 H 1 noname 0.0582 65 H24 2.9666 -3.8563 -1.8806 H 1 noname 0.0582 66 H25 3.1951 -0.3080 -2.1592 H 1 noname 0.0247 67 H26 3.4804 -1.4030 -3.5332 H 1 noname 0.0247 68 H27 2.0637 -0.3254 -3.5332 H 1 noname 0.0247 69 H28 -0.6915 -4.4233 -2.8899 H 1 noname 0.0580 70 H29 0.1186 -4.2866 -4.5897 H 1 noname 0.0580 71 H30 0.5165 3.6910 2.3795 H 1 noname 0.0582 72 H31 1.5793 2.2690 3.0218 H 1 noname 0.0582 73 H32 -1.3694 2.1548 3.7366 H 1 noname 0.0247 74 H33 -1.6791 3.2389 2.3593 H 1 noname 0.0247 75 H34 -2.3440 1.5878 2.3593 H 1 noname 0.0247 76 H35 1.9048 1.8838 -0.6181 H 1 noname 0.0580 77 H36 1.6091 3.7469 -0.6912 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 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 30 28 1 33 28 31 1 34 32 29 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 40 1 43 36 40 1 44 37 41 1 45 39 41 1 46 3 42 1 47 4 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 25 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 73 36 69 1 74 36 70 1 75 37 71 1 76 37 72 1 77 38 73 1 78 38 74 1 79 38 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1