@MOLECULE 76963912 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5239 0.0459 -1.2168 S.3 1 noname -0.0179 2 O1 1.0740 3.8865 1.2436 O.3 1 noname -0.2135 3 O2 1.3488 3.6955 -0.9428 O.2 1 noname -0.2490 4 O3 -0.5014 -2.3284 -1.0902 O.2 1 noname -0.2770 5 O4 -1.6506 -0.7428 2.9803 O.2 1 noname -0.2845 6 N1 0.8383 1.0324 0.8379 N.3 1 noname -0.1495 7 N2 -0.6114 -2.1839 1.6539 N.3 1 noname 0.0425 8 N3 -2.6226 -3.6034 3.4379 N.3 1 noname -0.3166 9 C1 -0.3784 1.4685 -1.2835 C.3 1 noname 0.0434 10 C2 0.0105 1.9743 0.1294 C.3 1 noname 0.1120 11 C3 -1.0258 2.6081 -2.0729 C.3 1 noname -0.0482 12 C4 0.9212 1.0669 -1.9840 C.3 1 noname -0.0482 13 C5 0.8120 3.2264 0.0892 C.2 1 noname 0.1446 14 C6 0.5477 -0.1555 1.3677 C.2 1 noname -0.0867 15 C7 -0.1719 -1.1912 0.8536 C.2 1 noname 0.0028 16 C8 -0.6270 -1.2637 -0.4408 C.2 1 noname 0.1037 17 C9 -1.4553 -2.8849 3.9407 C.3 1 noname 0.1048 18 C10 -1.1906 -1.9015 2.8667 C.2 1 noname 0.0773 19 C11 -1.6833 -2.3439 5.3426 C.2 1 noname -0.0438 20 C12 -2.1133 -3.2708 6.3416 C.2 1 noname -0.0499 21 C13 -1.5118 -0.9747 5.7730 C.2 1 noname -0.0499 22 C14 -2.4158 -2.8725 7.6642 C.2 1 noname -0.0586 23 C15 -1.8397 -0.5782 7.0941 C.2 1 noname -0.0586 24 C16 -2.2934 -1.5158 8.0490 C.2 1 noname -0.0611 25 H1 -0.9103 2.2064 0.6962 H 1 noname 0.0592 26 H2 1.5954 1.9227 -2.0174 H 1 noname 0.0245 27 H3 -0.3427 3.4565 -2.1127 H 1 noname 0.0245 28 H4 -1.9515 2.9096 -1.5826 H 1 noname 0.0245 29 H5 -1.2446 2.2700 -3.0858 H 1 noname 0.0245 30 H6 0.7001 0.7386 -2.9996 H 1 noname 0.0245 31 H7 1.3940 0.2532 -1.4339 H 1 noname 0.0245 32 H8 1.4402 1.5115 1.4287 H 1 noname 0.1285 33 H9 0.8825 -0.2716 2.2954 H 1 noname 0.0768 34 H10 -0.6292 -3.0973 1.3020 H 1 noname 0.1373 35 H11 -0.6735 -3.6480 3.9637 H 1 noname 0.0612 36 H12 1.2480 4.8508 1.2280 H 1 noname 0.2213 37 H13 -2.2317 -4.2607 6.1315 H 1 noname 0.0626 38 H14 -1.1459 -0.2259 5.1847 H 1 noname 0.0626 39 H15 -3.3947 -2.9474 3.3039 H 1 noname 0.1194 40 H16 -2.8978 -4.3204 4.1122 H 1 noname 0.1194 41 H17 -2.7239 -3.5668 8.3450 H 1 noname 0.0622 42 H18 -1.7464 0.4021 7.3603 H 1 noname 0.0622 43 H19 -2.5281 -1.2208 8.9968 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 16 1 3 2 13 1 4 2 36 1 5 3 13 2 6 4 16 2 7 5 18 2 8 6 10 1 9 6 14 1 10 6 32 1 11 7 15 1 12 7 18 1 13 7 34 1 14 17 8 1 15 8 39 1 16 8 40 1 17 9 10 1 18 9 11 1 19 9 12 1 20 10 13 1 21 10 25 1 22 11 27 1 23 11 28 1 24 11 29 1 25 12 26 1 26 12 30 1 27 12 31 1 28 14 15 2 29 14 33 1 30 15 16 1 31 17 18 1 32 17 19 1 33 17 35 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 37 1 38 21 23 2 39 21 38 1 40 22 24 2 41 22 41 1 42 23 24 1 43 23 42 1 44 24 43 1 @SUBSTRUCTURE 1 noname 1