@MOLECULE 91810655 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.9983 1.0734 3.3894 O.3 1 noname -0.3889 2 O2 -3.8320 1.1883 0.3001 O.2 1 noname -0.3011 3 O3 5.5970 3.1058 7.7903 O.3 1 noname -0.2189 4 O4 5.8007 4.6124 6.1286 O.2 1 noname -0.2559 5 C1 3.9174 1.8317 1.5748 C.3 1 noname -0.0266 6 C2 5.0688 2.2373 0.6199 C.3 1 noname -0.0317 7 C3 6.2080 2.4690 1.6165 C.3 1 noname -0.0084 8 C4 4.4941 1.0203 2.7864 C.3 1 noname 0.0000 9 C5 2.5698 1.2924 0.9836 C.3 1 noname -0.0305 10 C6 5.8568 1.8438 3.0125 C.3 1 noname 0.0741 11 C7 6.4095 1.5219 0.4291 C.3 1 noname -0.0439 12 C8 2.1201 2.2239 -0.1740 C.3 1 noname -0.0308 13 C9 1.4486 1.2986 2.1009 C.3 1 noname -0.0288 14 C10 0.6415 2.3579 -0.5290 C.3 1 noname -0.0159 15 C11 3.3773 0.9616 3.8967 C.3 1 noname -0.0445 16 C12 1.5686 1.5565 -1.4392 C.3 1 noname -0.0427 17 C13 -0.0097 0.9524 1.5468 C.3 1 noname -0.0073 18 C14 1.9480 0.5333 3.3922 C.3 1 noname -0.0487 19 C15 -0.3398 1.7489 0.3290 C.2 1 noname -0.0318 20 C16 4.8017 -0.4972 2.4699 C.3 1 noname -0.0566 21 C17 5.8480 2.9751 4.0840 C.3 1 noname -0.0140 22 C18 -1.1177 1.1584 2.6635 C.3 1 noname -0.0366 23 C19 -0.1278 -0.5472 1.1542 C.3 1 noname -0.0556 24 C20 -1.6206 2.0721 -0.0297 C.2 1 noname 0.0238 25 C21 5.7148 2.3569 5.4772 C.3 1 noname 0.0362 26 C22 -2.4537 1.9050 2.2666 C.3 1 noname 0.0110 27 C23 -2.7682 1.6604 0.7560 C.2 1 noname 0.0938 28 C24 5.7064 3.4169 6.4812 C.2 1 noname 0.1348 29 H1 3.6143 2.8158 1.9693 H 1 noname 0.0315 30 H2 4.9143 3.1009 -0.0215 H 1 noname 0.0310 31 H3 6.7061 3.4569 1.5179 H 1 noname 0.0335 32 H4 2.7409 0.2663 0.6277 H 1 noname 0.0312 33 H5 6.3221 0.4898 0.7686 H 1 noname 0.0273 34 H6 7.1522 1.9060 -0.2702 H 1 noname 0.0273 35 H7 2.6081 3.1931 -0.2621 H 1 noname 0.0312 36 H8 1.3428 2.3496 2.4084 H 1 noname 0.0314 37 H9 0.4059 3.3652 -0.9163 H 1 noname 0.0352 38 H10 3.3115 1.9276 4.3973 H 1 noname 0.0273 39 H11 3.6953 0.2818 4.6872 H 1 noname 0.0273 40 H12 1.4264 0.4915 -1.2557 H 1 noname 0.0276 41 H13 1.5770 2.0470 -2.4126 H 1 noname 0.0276 42 H14 1.2240 0.6662 4.1961 H 1 noname 0.0270 43 H15 2.0220 -0.5166 3.1086 H 1 noname 0.0270 44 H16 5.1967 -0.9818 3.3628 H 1 noname 0.0237 45 H17 3.8838 -0.9972 2.1610 H 1 noname 0.0237 46 H18 5.5369 -0.5591 1.6675 H 1 noname 0.0237 47 H19 5.0060 3.6426 3.9006 H 1 noname 0.0301 48 H20 6.7787 3.5394 4.0243 H 1 noname 0.0301 49 H21 -1.3595 0.1972 3.1170 H 1 noname 0.0280 50 H22 -0.6818 1.7723 3.4517 H 1 noname 0.0280 51 H23 7.7823 1.6583 3.4481 H 1 noname 0.2108 52 H24 -1.1324 -0.7472 0.7816 H 1 noname 0.0239 53 H25 0.0656 -1.1681 2.0290 H 1 noname 0.0239 54 H26 0.6007 -0.7777 0.3768 H 1 noname 0.0239 55 H27 -1.7684 2.6038 -0.8516 H 1 noname 0.0659 56 H28 4.7841 1.7927 5.5368 H 1 noname 0.0373 57 H29 6.5567 1.6894 5.6605 H 1 noname 0.0373 58 H30 -3.2756 1.5269 2.8746 H 1 noname 0.0350 59 H31 -2.2504 2.9680 2.3960 H 1 noname 0.0350 60 H32 6.0094 3.6823 8.4670 H 1 noname 0.2213 @BOND 1 10 1 1 2 1 51 1 3 2 27 2 4 3 28 1 5 3 60 1 6 4 28 2 7 5 6 1 8 5 8 1 9 5 9 1 10 5 29 1 11 6 7 1 12 6 11 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 10 1 18 8 15 1 19 8 20 1 20 9 12 1 21 9 13 1 22 9 32 1 23 10 21 1 24 11 33 1 25 11 34 1 26 12 14 1 27 12 16 1 28 12 35 1 29 13 17 1 30 13 18 1 31 13 36 1 32 14 16 1 33 14 19 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 22 1 42 17 23 1 43 18 42 1 44 18 43 1 45 19 24 2 46 20 44 1 47 20 45 1 48 20 46 1 49 21 25 1 50 21 47 1 51 21 48 1 52 22 26 1 53 22 49 1 54 22 50 1 55 23 52 1 56 23 53 1 57 23 54 1 58 24 27 1 59 24 55 1 60 25 28 1 61 25 56 1 62 25 57 1 63 26 27 1 64 26 58 1 65 26 59 1 @SUBSTRUCTURE 1 noname 1