@MOLECULE 72710756 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4324 -4.0094 1.3241 O.3 1 noname -0.3842 2 O2 -0.8312 -5.4544 1.5101 O.3 1 noname -0.3931 3 N1 -2.1481 -1.4457 -0.0179 N.2 1 noname -0.2688 4 N2 -1.4741 -2.0418 -0.8495 N.3 1 noname 0.0125 5 N3 -3.6290 -0.4787 4.0356 N.3 1 noname 0.0100 6 N4 -3.2136 -1.1936 3.1041 N.2 1 noname -0.2792 7 C1 -2.2055 -3.3350 1.5790 C.3 1 noname 0.1219 8 C2 -2.4243 -1.9063 1.1312 C.2 1 noname 0.0640 9 C3 -1.0452 -4.1653 0.9425 C.3 1 noname 0.0750 10 C4 -1.3302 -1.6854 -2.0729 C.2 1 noname -0.0236 11 C5 -2.8946 -0.9000 1.9210 C.2 1 noname 0.0580 12 C6 -3.8913 -1.1066 5.2028 C.2 1 noname -0.0237 13 C7 -0.0199 -1.2509 -2.3078 C.2 1 noname -0.0509 14 C8 -2.3476 -1.7182 -3.0381 C.2 1 noname -0.0509 15 C9 -4.4058 -0.3231 6.2525 C.2 1 noname -0.0510 16 C10 -3.6721 -2.5008 5.4015 C.2 1 noname -0.0510 17 C11 0.2639 -0.6646 -3.5360 C.2 1 noname -0.0606 18 C12 -2.0546 -1.1441 -4.2764 C.2 1 noname -0.0606 19 C13 -0.7645 -0.5965 -4.5211 C.2 1 noname -0.0800 20 C14 -4.6929 -0.9363 7.4881 C.2 1 noname -0.0607 21 C15 -3.9560 -3.1060 6.6281 C.2 1 noname -0.0607 22 C16 -4.4676 -2.3194 7.6709 C.2 1 noname -0.0802 23 H1 -2.0161 -3.3932 2.6482 H 1 noname 0.0693 24 H2 -1.2706 -4.3573 -0.1117 H 1 noname 0.0595 25 H3 -0.1271 -3.5722 1.0134 H 1 noname 0.0595 26 H4 -2.9455 0.0555 1.6093 H 1 noname 0.0874 27 H5 -0.7988 -2.6383 -0.5493 H 1 noname 0.1559 28 H6 0.7147 -1.3168 -1.5795 H 1 noname 0.0639 29 H7 -3.2756 -2.1428 -2.8351 H 1 noname 0.0639 30 H8 -4.1521 -3.5821 1.8338 H 1 noname 0.2111 31 H9 -4.4176 0.0055 3.7446 H 1 noname 0.1559 32 H10 -4.5704 0.6826 6.1195 H 1 noname 0.0639 33 H11 -3.3022 -3.1105 4.6638 H 1 noname 0.0639 34 H12 1.1860 -0.2676 -3.6771 H 1 noname 0.0623 35 H13 -2.7800 -1.0908 -4.9986 H 1 noname 0.0623 36 H14 -0.5562 -0.1327 -5.3965 H 1 noname 0.0622 37 H15 -5.0662 -0.3694 8.2519 H 1 noname 0.0623 38 H16 -3.7843 -4.1119 6.7379 H 1 noname 0.0623 39 H17 -0.6147 -5.3607 2.4612 H 1 noname 0.2101 40 H18 -4.6757 -2.7614 8.5663 H 1 noname 0.0622 @BOND 1 7 1 1 2 1 30 1 3 2 9 1 4 2 39 1 5 3 4 1 6 3 8 2 7 4 10 1 8 4 27 1 9 5 6 1 10 5 12 1 11 5 31 1 12 6 11 2 13 7 8 1 14 7 9 1 15 7 23 1 16 8 11 1 17 9 24 1 18 9 25 1 19 10 13 2 20 10 14 1 21 11 26 1 22 12 15 2 23 12 16 1 24 13 17 1 25 13 28 1 26 14 18 2 27 14 29 1 28 15 20 1 29 15 32 1 30 16 21 2 31 16 33 1 32 17 19 2 33 17 34 1 34 18 19 1 35 18 35 1 36 19 36 1 37 20 22 2 38 20 37 1 39 21 22 1 40 21 38 1 41 22 40 1 @SUBSTRUCTURE 1 noname 1