@MOLECULE 119057414 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9229 0.7922 -0.0361 O.3 1 noname -0.2069 2 O2 -2.4961 2.9210 -0.4967 O.2 1 noname -0.2601 3 C1 0.3189 -0.0669 -0.5131 C.3 1 noname -0.0076 4 C2 1.4008 0.9066 0.0156 C.3 1 noname -0.0306 5 C3 1.7425 1.2874 -1.4223 C.3 1 noname -0.0318 6 C4 -0.9532 -0.1204 0.4137 C.3 1 noname 0.0814 7 C5 0.4023 0.6584 -1.8749 C.3 1 noname -0.0419 8 C6 0.3372 -0.7048 2.5921 C.3 1 noname -0.0298 9 C7 -0.6826 0.2704 1.9147 C.3 1 noname -0.0175 10 C8 2.3947 0.2634 1.0205 C.3 1 noname -0.0490 11 C9 1.8043 -0.7793 2.0307 C.3 1 noname -0.0474 12 C10 -1.6268 -1.5332 0.4346 C.3 1 noname -0.0229 13 C11 -0.3407 -2.1138 2.6023 C.3 1 noname -0.0476 14 C12 -0.8602 -2.6384 1.2285 C.3 1 noname -0.0500 15 C13 2.9042 0.4230 -1.9164 C.3 1 noname -0.0596 16 C14 1.9313 2.7782 -1.7099 C.3 1 noname -0.0596 17 C15 0.5049 -0.2275 4.0360 C.3 1 noname -0.0595 18 C16 -1.6336 2.1094 -0.0967 C.2 1 noname 0.1340 19 H1 0.7360 -1.0716 -0.6876 H 1 noname 0.0335 20 H2 0.9810 1.8170 0.4614 H 1 noname 0.0312 21 H3 -0.3644 1.4317 -1.9223 H 1 noname 0.0276 22 H4 0.4347 0.0271 -2.7629 H 1 noname 0.0276 23 H5 -1.6212 0.2568 2.4686 H 1 noname 0.0302 24 H6 -0.2418 1.2673 1.9235 H 1 noname 0.0302 25 H7 2.9141 1.0482 1.5705 H 1 noname 0.0270 26 H8 3.1492 -0.2821 0.4536 H 1 noname 0.0270 27 H9 2.0045 -1.7882 1.6700 H 1 noname 0.0272 28 H10 2.4550 -0.7426 2.9043 H 1 noname 0.0272 29 H11 -2.6420 -1.4460 0.8217 H 1 noname 0.0296 30 H12 -1.7723 -1.8711 -0.5914 H 1 noname 0.0296 31 H13 -1.1563 -2.1193 3.3253 H 1 noname 0.0272 32 H14 0.3637 -2.8386 3.0105 H 1 noname 0.0272 33 H15 -1.5185 -3.4919 1.3908 H 1 noname 0.0268 34 H16 0.0166 -2.9034 0.6376 H 1 noname 0.0268 35 H17 2.1700 2.9174 -2.7643 H 1 noname 0.0236 36 H18 3.1483 0.6949 -2.9433 H 1 noname 0.0236 37 H19 2.6175 -0.6279 -1.8772 H 1 noname 0.0236 38 H20 1.0120 3.3134 -1.4718 H 1 noname 0.0236 39 H21 3.7745 0.5861 -1.2807 H 1 noname 0.0236 40 H22 2.7462 3.1659 -1.0986 H 1 noname 0.0236 41 H23 1.2097 -0.8777 4.5541 H 1 noname 0.0236 42 H24 -0.4593 -0.2592 4.5434 H 1 noname 0.0236 43 H25 0.8836 0.7946 4.0391 H 1 noname 0.0236 44 H26 -0.7113 2.4424 0.1840 H 1 noname 0.1386 @BOND 1 6 1 1 2 1 18 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 19 1 8 4 5 1 9 4 10 1 10 4 20 1 11 5 7 1 12 5 15 1 13 5 16 1 14 6 9 1 15 6 12 1 16 7 21 1 17 7 22 1 18 8 9 1 19 8 11 1 20 8 13 1 21 8 17 1 22 9 23 1 23 9 24 1 24 10 11 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 14 1 30 12 29 1 31 12 30 1 32 13 14 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 36 1 38 15 37 1 39 15 39 1 40 16 35 1 41 16 38 1 42 16 40 1 43 17 41 1 44 17 42 1 45 17 43 1 46 18 44 1 @SUBSTRUCTURE 1 noname 1