@MOLECULE 71463600 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.7574 -0.1670 1.1441 S.3 1 noname -0.1316 2 O1 -1.6483 0.9466 1.4442 O.2 1 noname -0.2865 3 O2 -1.7340 -2.2081 1.4427 O.2 1 noname -0.2754 4 O3 -0.8466 -4.6126 0.5981 O.3 1 noname -0.3074 5 O4 2.5439 3.2293 -0.2595 O.2 1 noname -0.2945 6 N1 0.3140 -0.2809 0.9490 N.3 1 noname -0.0439 7 N2 1.1528 2.5239 1.3331 N.3 1 noname -0.0691 8 N3 -0.2067 -3.8158 1.4222 N.3 1 noname 0.0222 9 C1 1.3149 0.3387 0.1588 C.3 1 noname 0.0886 10 C2 0.4460 -1.3891 1.8444 C.3 1 noname 0.1081 11 C3 2.0009 -1.6607 1.9114 C.3 1 noname 0.0366 12 C4 0.4975 1.6524 0.3986 C.3 1 noname 0.1134 13 C5 -0.5042 0.7624 0.9732 C.2 1 noname 0.0600 14 C6 2.4647 -1.7328 3.3991 C.3 1 noname -0.0486 15 C7 2.5505 -2.8277 1.0534 C.3 1 noname -0.0486 16 C8 -0.5247 -2.4916 1.5476 C.2 1 noname 0.0938 17 C9 2.2320 3.2802 0.9481 C.2 1 noname 0.0432 18 C10 3.0492 4.1052 1.8711 C.3 1 noname 0.0464 19 C11 4.2176 4.9541 1.4282 C.2 1 noname -0.0512 20 C12 -0.2338 -4.5307 -0.7038 C.3 1 noname 0.0660 21 C13 4.8967 5.6779 2.4407 C.2 1 noname -0.0548 22 C14 4.7000 5.1169 0.0966 C.2 1 noname -0.0548 23 C15 -1.0454 -5.4590 -1.5982 C.3 1 noname -0.0395 24 C16 5.9759 6.5324 2.1412 C.2 1 noname -0.0599 25 C17 5.7771 5.9682 -0.2055 C.2 1 noname -0.0599 26 C18 6.4133 6.6824 0.8171 C.2 1 noname -0.0615 27 H1 1.3475 0.0145 -0.8873 H 1 noname 0.0611 28 H2 0.1290 -1.0097 2.8222 H 1 noname 0.0584 29 H3 0.1349 2.1488 -0.5068 H 1 noname 0.0592 30 H4 2.0177 -2.6073 3.8863 H 1 noname 0.0245 31 H5 2.1306 -0.8415 3.9387 H 1 noname 0.0245 32 H6 3.5506 -1.7867 3.4785 H 1 noname 0.0245 33 H7 2.3462 -3.7827 1.5532 H 1 noname 0.0245 34 H8 2.0681 -2.8186 0.0760 H 1 noname 0.0245 35 H9 3.6319 -2.7297 0.9587 H 1 noname 0.0245 36 H10 0.8424 2.5191 2.2564 H 1 noname 0.1319 37 H11 0.5612 -4.1612 1.9523 H 1 noname 0.1644 38 H12 2.3918 4.6962 2.5088 H 1 noname 0.0411 39 H13 3.4158 3.4408 2.6536 H 1 noname 0.0411 40 H14 -0.3086 -3.5094 -1.0770 H 1 noname 0.0585 41 H15 0.8174 -4.8144 -0.6527 H 1 noname 0.0585 42 H16 4.6133 5.6007 3.4229 H 1 noname 0.0625 43 H17 4.2955 4.6387 -0.7032 H 1 noname 0.0625 44 H18 -0.6322 -5.4448 -2.6068 H 1 noname 0.0254 45 H19 -2.0819 -5.1227 -1.6255 H 1 noname 0.0254 46 H20 -1.0030 -6.4737 -1.2025 H 1 noname 0.0254 47 H21 6.4427 7.0506 2.8901 H 1 noname 0.0622 48 H22 6.0946 6.0703 -1.1751 H 1 noname 0.0622 49 H23 7.1923 7.3096 0.5937 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 11 1 3 2 13 2 4 3 16 2 5 4 8 1 6 4 20 1 7 5 17 2 8 6 9 1 9 6 10 1 10 6 13 1 11 12 7 1 12 7 17 1 13 7 36 1 14 8 16 1 15 8 37 1 16 9 12 1 17 9 27 1 18 10 11 1 19 10 16 1 20 10 28 1 21 11 14 1 22 11 15 1 23 12 13 1 24 12 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 17 18 1 32 18 19 1 33 18 38 1 34 18 39 1 35 19 21 2 36 19 22 1 37 20 23 1 38 20 40 1 39 20 41 1 40 21 24 1 41 21 42 1 42 22 25 2 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 26 2 48 24 47 1 49 25 26 1 50 25 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1