@MOLECULE 91810647 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 0.0133 2.2873 -0.3544 O.3 1 noname -0.3646 2 O2 0.0100 7.8264 1.6451 O.3 1 noname -0.1935 3 O3 -0.9195 1.0378 3.0403 O.3 1 noname -0.2085 4 O4 3.2762 7.4745 2.3873 O.3 1 noname -0.3824 5 O5 -1.8799 -0.1801 1.5713 O.2 1 noname -0.2531 6 O6 1.2534 9.6294 2.2439 O.2 1 noname -0.2429 7 O7 -5.0289 0.5545 -3.9073 O.2 1 noname -0.3011 8 C1 -1.3088 2.8019 -0.6077 C.3 1 noname 0.1078 9 C2 -2.0591 3.3115 0.6756 C.3 1 noname 0.0073 10 C3 -0.5827 5.5055 0.6816 C.3 1 noname 0.0031 11 C4 -1.2270 4.3318 1.4944 C.3 1 noname -0.0265 12 C5 -0.0282 3.5500 -1.0504 C.3 1 noname 0.0893 13 C6 0.4682 4.8391 -0.2939 C.3 1 noname -0.0153 14 C7 -2.2841 2.0801 -1.6454 C.3 1 noname 0.0213 15 C8 -0.0926 6.4196 1.8961 C.3 1 noname 0.0868 16 C9 -1.9441 4.9922 2.6846 C.3 1 noname -0.0466 17 C10 -2.6966 2.0710 1.4095 C.3 1 noname 0.0548 18 C11 -1.1362 6.2398 3.0236 C.3 1 noname -0.0223 19 C12 -3.5100 1.4559 -0.9884 C.2 1 noname -0.0318 20 C13 -3.8027 1.5120 0.4553 C.3 1 noname -0.0183 21 C14 -1.5368 6.3086 -0.2829 C.3 1 noname -0.0565 22 C15 -1.6696 0.9950 -2.6225 C.3 1 noname -0.0340 23 C16 1.2891 6.0900 2.5468 C.3 1 noname 0.0132 24 C17 -2.7087 3.2693 -2.5688 C.3 1 noname -0.0530 25 C18 -1.7918 1.0038 1.9951 C.2 1 noname 0.1410 26 C19 1.9503 7.4307 2.9108 C.3 1 noname 0.1423 27 C20 -2.7200 0.1638 -3.4605 C.3 1 noname 0.0111 28 C21 -4.4199 0.7578 -1.7318 C.2 1 noname 0.0238 29 C22 1.0822 8.3987 2.2342 C.2 1 noname 0.1572 30 C23 -4.1233 0.4622 -3.0490 C.2 1 noname 0.0938 31 C24 -0.3206 2.0119 3.8893 C.3 1 noname 0.0453 32 H1 -2.8991 3.9186 0.3061 H 1 noname 0.0345 33 H2 -0.4053 3.7693 1.9204 H 1 noname 0.0313 34 H3 0.3182 3.4256 -2.0776 H 1 noname 0.0634 35 H4 1.3801 4.6087 0.2569 H 1 noname 0.0301 36 H5 0.7909 5.5786 -1.0268 H 1 noname 0.0301 37 H6 -1.9366 4.3119 3.5362 H 1 noname 0.0271 38 H7 -2.9429 5.2945 2.3699 H 1 noname 0.0271 39 H8 -3.3028 2.4354 2.2406 H 1 noname 0.0416 40 H9 -1.7978 7.1057 3.0477 H 1 noname 0.0296 41 H10 -0.6061 6.1409 3.9709 H 1 noname 0.0296 42 H11 -4.1169 0.5272 0.8009 H 1 noname 0.0321 43 H12 -4.6952 2.1325 0.5371 H 1 noname 0.0321 44 H13 -0.9697 7.0922 -0.7854 H 1 noname 0.0237 45 H14 -1.9568 5.6307 -1.0259 H 1 noname 0.0237 46 H15 -2.3437 6.7583 0.2959 H 1 noname 0.0237 47 H16 -1.0357 0.3132 -2.0556 H 1 noname 0.0281 48 H17 -0.9756 1.4840 -3.3061 H 1 noname 0.0281 49 H18 1.1335 5.5038 3.4525 H 1 noname 0.0328 50 H19 1.9100 5.5884 1.8045 H 1 noname 0.0328 51 H20 -3.3901 2.9064 -3.3383 H 1 noname 0.0240 52 H21 -3.2080 4.0325 -1.9718 H 1 noname 0.0240 53 H22 -1.8239 3.6975 -3.0397 H 1 noname 0.0240 54 H23 1.9401 7.6070 3.9963 H 1 noname 0.0711 55 H24 -2.5234 -0.9010 -3.3357 H 1 noname 0.0350 56 H25 -2.6483 0.3763 -4.5271 H 1 noname 0.0350 57 H26 -5.3028 0.4216 -1.3796 H 1 noname 0.0659 58 H27 3.6920 8.3302 2.6222 H 1 noname 0.2111 59 H28 -0.5951 1.8097 4.9246 H 1 noname 0.0536 60 H29 -0.6717 3.0046 3.6076 H 1 noname 0.0536 61 H30 0.7636 1.9670 3.7856 H 1 noname 0.0536 @BOND 1 8 1 1 2 1 12 1 3 15 2 1 4 2 29 1 5 3 25 1 6 3 31 1 7 4 26 1 8 4 58 1 9 5 25 2 10 6 29 2 11 7 30 2 12 8 9 1 13 8 12 1 14 8 14 1 15 9 11 1 16 9 17 1 17 9 32 1 18 10 11 1 19 10 13 1 20 10 15 1 21 10 21 1 22 11 16 1 23 11 33 1 24 12 13 1 25 12 34 1 26 13 35 1 27 13 36 1 28 14 19 1 29 14 22 1 30 14 24 1 31 15 18 1 32 15 23 1 33 16 18 1 34 16 37 1 35 16 38 1 36 17 20 1 37 17 25 1 38 17 39 1 39 18 40 1 40 18 41 1 41 19 20 1 42 19 28 2 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 27 1 49 22 47 1 50 22 48 1 51 23 26 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 24 53 1 57 26 29 1 58 26 54 1 59 27 30 1 60 27 55 1 61 27 56 1 62 28 30 1 63 28 57 1 64 31 59 1 65 31 60 1 66 31 61 1 @SUBSTRUCTURE 1 noname 1