@MOLECULE 72710720 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.7557 -5.5116 1.6432 O.3 1 noname -0.3432 2 O2 -0.8534 -1.6340 2.2110 O.3 1 noname -0.3768 3 O3 3.1798 -3.3291 3.5102 O.3 1 noname -0.3885 4 O4 3.9170 -6.2115 2.5131 O.3 1 noname -0.3460 5 O5 -1.1531 -4.0918 1.3229 O.3 1 noname -0.3885 6 O6 1.1749 -3.2303 7.4896 O.2 1 noname -0.2900 7 O7 5.3435 -5.0804 7.2319 O.2 1 noname -0.2945 8 N1 1.0004 -2.4476 5.2912 N.3 1 noname -0.0617 9 N2 -0.4479 -5.6553 4.5437 N.3 1 noname -0.3231 10 N3 2.6426 -7.7405 0.2096 N.3 1 noname -0.3234 11 N4 5.5136 -6.8884 4.7674 N.3 1 noname -0.3257 12 N5 3.4031 -4.5903 6.2170 N.3 1 noname -0.0681 13 N6 3.4704 -5.9878 8.0737 N.3 1 noname -0.0828 14 C1 1.3730 -4.9582 2.9207 C.3 1 noname 0.1060 15 C2 0.9143 -2.5380 3.8110 C.3 1 noname 0.0742 16 C3 1.8596 -3.4836 3.0223 C.3 1 noname 0.1006 17 C4 -0.1496 -5.2272 3.1613 C.3 1 noname 0.0624 18 C5 -0.5774 -2.6305 3.2654 C.3 1 noname 0.1032 19 C6 -1.0512 -4.0348 2.7454 C.3 1 noname 0.0996 20 C7 3.1773 -5.6356 1.4011 C.3 1 noname 0.1732 21 C8 3.3376 -6.4463 0.0937 C.3 1 noname 0.0560 22 C9 5.2004 -6.8542 2.2982 C.3 1 noname 0.0757 23 C10 4.8277 -6.6934 -0.2699 C.3 1 noname -0.0305 24 C11 5.8352 -6.5509 0.9029 C.3 1 noname -0.0234 25 C12 0.6390 -1.1409 5.8162 C.3 1 noname -0.0052 26 C13 6.1367 -6.4990 3.5032 C.3 1 noname 0.0278 27 C14 1.3596 -3.3802 6.2545 C.2 1 noname 0.0507 28 C15 -0.8055 -0.2203 2.6174 C.3 1 noname 0.0362 29 C16 1.9926 -4.6788 6.0712 C.3 1 noname 0.0780 30 C17 7.5267 -7.1651 3.5329 C.3 1 noname -0.0474 31 C18 4.1059 -5.2257 7.1851 C.2 1 noname -0.0422 32 H1 1.8809 -5.5728 3.6555 H 1 noname 0.0649 33 H2 1.3554 -1.6074 3.4127 H 1 noname 0.0528 34 H3 1.9262 -3.0789 1.9988 H 1 noname 0.0646 35 H4 -0.4428 -6.1005 2.5679 H 1 noname 0.0518 36 H5 -1.2778 -2.3960 4.0883 H 1 noname 0.0648 37 H6 -2.0570 -4.2230 3.1317 H 1 noname 0.0645 38 H7 3.5789 -4.6366 1.2223 H 1 noname 0.0939 39 H8 2.8523 -5.8864 -0.7162 H 1 noname 0.0515 40 H9 4.9904 -7.9277 2.3217 H 1 noname 0.0620 41 H10 4.9207 -7.6900 -0.7200 H 1 noname 0.0285 42 H11 5.1182 -5.9720 -1.0361 H 1 noname 0.0285 43 H12 -1.4587 -5.8048 4.6267 H 1 noname 0.1188 44 H13 -0.1927 -4.8981 5.1766 H 1 noname 0.1188 45 H14 6.2348 -5.5365 0.8952 H 1 noname 0.0294 46 H15 6.6794 -7.2203 0.7185 H 1 noname 0.0294 47 H16 3.1456 -3.6902 4.3871 H 1 noname 0.2106 48 H17 -0.2596 -4.0133 0.9280 H 1 noname 0.2106 49 H18 -0.4309 -1.1155 6.0228 H 1 noname 0.0399 50 H19 0.8857 -0.3736 5.0824 H 1 noname 0.0399 51 H20 1.1914 -0.9539 6.7371 H 1 noname 0.0399 52 H21 6.2923 -5.4200 3.5337 H 1 noname 0.0486 53 H22 2.7553 -8.2667 -0.6592 H 1 noname 0.1188 54 H23 1.6486 -7.5790 0.3836 H 1 noname 0.1188 55 H24 -1.0247 0.4126 1.7575 H 1 noname 0.0529 56 H25 -1.5449 -0.0415 3.3981 H 1 noname 0.0529 57 H26 0.1885 0.0149 2.9977 H 1 noname 0.0529 58 H27 1.5952 -5.3830 6.8021 H 1 noname 0.0529 59 H28 1.8237 -4.9401 5.0266 H 1 noname 0.0529 60 H29 8.0651 -6.9234 2.6165 H 1 noname 0.0247 61 H30 7.4100 -8.2460 3.6113 H 1 noname 0.0247 62 H31 8.0878 -6.7970 4.3918 H 1 noname 0.0247 63 H32 4.6274 -6.3915 4.8777 H 1 noname 0.1187 64 H33 5.3415 -7.8958 4.7663 H 1 noname 0.1187 65 H34 3.9171 -4.0440 5.6073 H 1 noname 0.1329 66 H35 2.5055 -6.0831 8.0159 H 1 noname 0.1285 67 H36 3.9637 -6.4415 8.7700 H 1 noname 0.1285 @BOND 1 14 1 1 2 20 1 1 3 18 2 1 4 2 28 1 5 16 3 1 6 3 47 1 7 4 20 1 8 4 22 1 9 19 5 1 10 5 48 1 11 6 27 2 12 7 31 2 13 15 8 1 14 8 25 1 15 8 27 1 16 17 9 1 17 9 43 1 18 9 44 1 19 21 10 1 20 10 53 1 21 10 54 1 22 26 11 1 23 11 63 1 24 11 64 1 25 12 29 1 26 12 31 1 27 12 65 1 28 13 31 1 29 13 66 1 30 13 67 1 31 14 16 1 32 14 17 1 33 14 32 1 34 15 16 1 35 15 18 1 36 15 33 1 37 16 34 1 38 17 19 1 39 17 35 1 40 18 19 1 41 18 36 1 42 19 37 1 43 20 21 1 44 20 38 1 45 21 23 1 46 21 39 1 47 22 24 1 48 22 26 1 49 22 40 1 50 23 24 1 51 23 41 1 52 23 42 1 53 24 45 1 54 24 46 1 55 25 49 1 56 25 50 1 57 25 51 1 58 26 30 1 59 26 52 1 60 27 29 1 61 28 55 1 62 28 56 1 63 28 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 30 62 1 @SUBSTRUCTURE 1 noname 1