@MOLECULE 76967524 51 54 1 SMALL USER_CHARGES @ATOM 1 P1 -3.4715 0.5625 2.7785 P 1 noname 0.0260 2 O1 -1.2649 -2.3607 0.3521 O.3 1 noname -0.3508 3 O2 -0.8667 -4.8168 2.6211 O.3 1 noname -0.3873 4 O3 1.3909 -2.2314 1.5800 O.3 1 noname -0.3860 5 O4 -3.2913 -0.9409 2.2773 O.3 1 noname -0.1504 6 O5 -2.3967 1.5151 2.0435 O.3 1 noname -0.1469 7 O6 -4.8736 1.1139 2.2143 O.3 1 noname -0.1522 8 O7 -3.4325 0.6892 4.2389 O.2 1 noname -0.1935 9 O8 -0.8025 -4.3521 -2.4997 O.2 1 noname -0.2487 10 N1 0.4886 -2.9162 -1.2624 N.3 1 noname 0.0554 11 N2 0.8488 -3.2318 -3.6014 N.2 1 noname -0.1587 12 N3 2.5509 -2.0994 -4.7423 N.3 1 noname -0.1313 13 N4 0.6225 4.0083 -0.9643 N.2 1 noname -0.2534 14 C1 -0.4913 -3.4657 2.3659 C.3 1 noname 0.1124 15 C2 -1.6584 -2.6813 1.7116 C.3 1 noname 0.1127 16 C3 0.6028 -3.3884 1.2915 C.3 1 noname 0.1230 17 C4 -0.2188 -3.2793 -0.0249 C.3 1 noname 0.1514 18 C5 -1.9683 -1.4052 2.5198 C.3 1 noname 0.0914 19 C6 -2.3928 1.4095 0.5813 C.3 1 noname 0.1007 20 C7 -3.8480 1.5167 -0.0468 C.3 1 noname 0.0032 21 C8 1.5207 -1.9831 -1.2760 C.2 1 noname -0.0516 22 C9 0.1412 -3.5334 -2.4605 C.2 1 noname 0.1025 23 C10 -4.9801 0.8808 0.7926 C.3 1 noname 0.0653 24 C11 -1.3459 2.3734 0.0378 C.2 1 noname -0.0216 25 C12 2.2895 -1.6415 -2.4239 C.2 1 noname -0.0083 26 C13 1.8915 -2.3314 -3.5991 C.2 1 noname -0.0358 27 C14 0.0302 2.1825 0.4541 C.2 1 noname -0.0137 28 C15 -1.6784 3.4312 -0.8859 C.2 1 noname -0.0137 29 C16 1.0367 3.0346 -0.0727 C.2 1 noname 0.0006 30 C17 -0.6609 4.2591 -1.4000 C.2 1 noname 0.0006 31 H1 -0.1364 -3.0488 3.3174 H 1 noname 0.0657 32 H2 -2.5615 -3.3025 1.6845 H 1 noname 0.0657 33 H3 1.2464 -4.2701 1.2931 H 1 noname 0.0671 34 H4 -0.6993 -4.2657 -0.1559 H 1 noname 0.0816 35 H5 -1.8442 -1.6095 3.5833 H 1 noname 0.0605 36 H6 -1.2419 -0.6243 2.2946 H 1 noname 0.0605 37 H7 -0.1156 -5.2923 3.0336 H 1 noname 0.2106 38 H8 1.7871 -2.3201 2.4719 H 1 noname 0.2107 39 H9 -2.0240 0.4077 0.3249 H 1 noname 0.0666 40 H10 -4.0837 2.5630 -0.2413 H 1 noname 0.0321 41 H11 -3.8425 1.0645 -1.0386 H 1 noname 0.0321 42 H12 1.7422 -1.5097 -0.4001 H 1 noname 0.0759 43 H13 -5.9443 1.2434 0.4362 H 1 noname 0.0578 44 H14 -4.8867 -0.1966 0.6565 H 1 noname 0.0578 45 H15 3.0534 -0.9658 -2.4041 H 1 noname 0.0666 46 H16 0.2719 1.4456 1.1167 H 1 noname 0.0642 47 H17 -2.6479 3.5792 -1.1660 H 1 noname 0.0642 48 H18 2.0163 2.9338 0.1929 H 1 noname 0.0839 49 H19 -0.8641 5.0077 -2.0624 H 1 noname 0.0839 50 H20 2.1680 -2.6389 -5.4517 H 1 noname 0.1257 51 H21 2.4761 -1.1605 -4.9739 H 1 noname 0.1257 @BOND 1 1 5 1 2 1 6 1 3 1 7 1 4 1 8 2 5 2 15 1 6 2 17 1 7 14 3 1 8 3 37 1 9 16 4 1 10 4 38 1 11 5 18 1 12 6 19 1 13 7 23 1 14 9 22 2 15 17 10 1 16 10 21 1 17 10 22 1 18 11 22 1 19 11 26 2 20 12 26 1 21 12 50 1 22 12 51 1 23 13 29 2 24 13 30 1 25 14 15 1 26 14 16 1 27 14 31 1 28 15 18 1 29 15 32 1 30 16 17 1 31 16 33 1 32 17 34 1 33 18 35 1 34 18 36 1 35 19 20 1 36 19 24 1 37 19 39 1 38 20 23 1 39 20 40 1 40 20 41 1 41 21 25 2 42 21 42 1 43 23 43 1 44 23 44 1 45 24 27 2 46 24 28 1 47 25 26 1 48 25 45 1 49 27 29 1 50 27 46 1 51 28 30 2 52 28 47 1 53 29 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1