@MOLECULE 72710725 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.2586 -3.1465 -1.0050 O.3 1 noname -0.3870 2 O2 5.4620 -4.3112 -3.5059 O.3 1 noname -0.3861 3 O3 3.7554 -0.4314 -2.8037 O.3 1 noname -0.3875 4 C1 4.4175 -0.9329 -6.5800 C.3 1 noname -0.0167 5 C2 3.4690 0.2379 -6.1594 C.3 1 noname -0.0427 6 C3 5.3429 -0.3945 -7.7168 C.3 1 noname -0.0282 7 C4 5.0682 -1.6075 -5.3912 C.2 1 noname -0.0652 8 C5 4.1400 1.6220 -5.9152 C.3 1 noname -0.0317 9 C6 5.2440 -2.3202 -2.1616 C.3 1 noname 0.1116 10 C7 4.6644 -3.1472 -3.3628 C.3 1 noname 0.1011 11 C8 4.4239 -1.1024 -1.7281 C.3 1 noname 0.0879 12 C9 5.4916 1.7077 -6.4474 C.2 1 noname -0.0799 13 C10 4.3868 -2.5589 -4.7047 C.2 1 noname -0.0602 14 C11 6.0474 0.8136 -7.3026 C.2 1 noname -0.0823 15 C12 6.3948 -1.2154 -4.9371 C.3 1 noname -0.0435 16 C13 5.3302 -0.1121 -0.9942 C.3 1 noname -0.0337 17 C14 3.3241 -1.5921 -0.7839 C.3 1 noname -0.0337 18 C15 6.2878 2.7796 -5.8986 C.3 1 noname -0.0439 19 H1 3.7778 -1.6527 -7.0966 H 1 noname 0.0352 20 H2 2.6741 0.3446 -6.8975 H 1 noname 0.0276 21 H3 2.9344 -0.0544 -5.2555 H 1 noname 0.0276 22 H4 4.7441 -0.1804 -8.6020 H 1 noname 0.0316 23 H5 6.0589 -1.1438 -8.0545 H 1 noname 0.0316 24 H6 3.5254 2.4066 -6.3565 H 1 noname 0.0312 25 H7 4.2096 1.8468 -4.8510 H 1 noname 0.0312 26 H8 6.2995 -2.0138 -2.2996 H 1 noname 0.0661 27 H9 3.7086 -3.5250 -3.0136 H 1 noname 0.0674 28 H10 3.5700 -2.9110 -5.1499 H 1 noname 0.0603 29 H11 6.9813 0.9120 -7.6008 H 1 noname 0.0575 30 H12 7.1146 -1.3710 -5.7407 H 1 noname 0.0276 31 H13 6.3860 -0.1623 -4.6559 H 1 noname 0.0276 32 H14 6.6768 -1.8194 -4.0747 H 1 noname 0.0276 33 H15 5.8386 -0.6224 -0.1761 H 1 noname 0.0260 34 H16 4.7284 0.7043 -0.5949 H 1 noname 0.0260 35 H17 6.0694 0.2873 -1.6885 H 1 noname 0.0260 36 H18 3.7755 -2.1142 0.0598 H 1 noname 0.0260 37 H19 2.6616 -2.2720 -1.3195 H 1 noname 0.0260 38 H20 2.7518 -0.7391 -0.4193 H 1 noname 0.0260 39 H21 5.8052 3.7343 -6.1077 H 1 noname 0.0276 40 H22 6.3809 2.6478 -4.8206 H 1 noname 0.0276 41 H23 7.2784 2.7659 -6.3532 H 1 noname 0.0276 42 H24 5.8214 -3.9314 -1.1713 H 1 noname 0.2107 43 H25 6.3897 -4.0515 -3.6859 H 1 noname 0.2110 44 H26 3.2540 0.3330 -2.4505 H 1 noname 0.2109 @BOND 1 9 1 1 2 1 42 1 3 10 2 1 4 2 43 1 5 3 11 1 6 3 44 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 19 1 11 5 8 1 12 5 20 1 13 5 21 1 14 6 14 1 15 6 22 1 16 6 23 1 17 7 13 2 18 7 15 1 19 8 12 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 11 1 24 9 26 1 25 10 13 1 26 10 27 1 27 11 16 1 28 11 17 1 29 12 14 2 30 12 18 1 31 13 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 15 32 1 36 16 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 18 41 1 @SUBSTRUCTURE 1 noname 1