@MOLECULE 76961697 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2298 -3.1606 -1.6457 O.3 1 noname -0.2680 2 O2 0.4109 -3.6217 -1.0253 O.3 1 noname -0.2672 3 O3 -4.7391 6.7135 1.4471 O.3 1 noname -0.2870 4 N1 -0.6627 2.6844 -0.8061 N.3 1 noname -0.2986 5 C1 -1.7037 1.6231 -0.6210 C.3 1 noname 0.0390 6 C2 -1.1291 0.2617 -0.8236 C.2 1 noname -0.0511 7 C3 0.5861 2.5189 -0.0007 C.3 1 noname 0.0026 8 C4 1.1871 1.0922 -0.0554 C.3 1 noname 0.0155 9 C5 0.2511 0.0158 -0.5031 C.2 1 noname -0.0491 10 C6 -2.3370 1.7093 0.7873 C.3 1 noname 0.0152 11 C7 -1.9880 -0.8224 -1.2393 C.2 1 noname -0.0141 12 C8 -0.3185 2.7876 -2.2232 C.3 1 noname -0.0127 13 C9 0.7918 -1.3008 -0.5768 C.2 1 noname -0.0215 14 C10 -2.9644 3.0163 0.9597 C.2 1 noname -0.0679 15 C11 -1.4424 -2.1243 -1.2873 C.2 1 noname 0.0205 16 C12 -0.0735 -2.3631 -0.9636 C.2 1 noname 0.0247 17 C13 -2.5389 3.8627 1.9768 C.2 1 noname -0.0527 18 C14 -3.9872 3.4142 0.1066 C.2 1 noname -0.0527 19 C15 -3.1362 5.1071 2.1409 C.2 1 noname -0.0333 20 C16 -4.5845 4.6585 0.2707 C.2 1 noname -0.0333 21 C17 -4.1590 5.5050 1.2878 C.2 1 noname -0.0078 22 C18 -2.8420 -3.7121 -0.4892 C.3 1 noname 0.0424 23 C19 0.9174 -3.8706 -2.3283 C.3 1 noname 0.0424 24 H1 -2.5266 1.7898 -1.3233 H 1 noname 0.0521 25 H2 0.3883 2.7903 1.0363 H 1 noname 0.0434 26 H3 1.3440 3.2166 -0.3567 H 1 noname 0.0434 27 H4 1.5983 0.8335 0.9204 H 1 noname 0.0329 28 H5 2.0292 1.0611 -0.7468 H 1 noname 0.0329 29 H6 -3.0893 0.9280 0.8958 H 1 noname 0.0335 30 H7 -1.5627 1.5755 1.5427 H 1 noname 0.0335 31 H8 -2.9616 -0.6525 -1.4912 H 1 noname 0.0654 32 H9 0.4389 3.5598 -2.3579 H 1 noname 0.0394 33 H10 -1.2089 3.0483 -2.7953 H 1 noname 0.0394 34 H11 0.0711 1.8316 -2.5730 H 1 noname 0.0394 35 H12 1.7723 -1.4772 -0.3582 H 1 noname 0.0654 36 H13 -1.7884 3.5708 2.6028 H 1 noname 0.0626 37 H14 -4.2994 2.7930 -0.6398 H 1 noname 0.0626 38 H15 -2.8240 5.7282 2.8872 H 1 noname 0.0650 39 H16 -5.3350 4.9505 -0.3553 H 1 noname 0.0650 40 H17 -3.4777 -4.5488 -0.7785 H 1 noname 0.0535 41 H18 -3.4465 -2.9489 0.0009 H 1 noname 0.0535 42 H19 -2.0715 -4.0618 0.1980 H 1 noname 0.0535 43 H20 1.3085 -4.8868 -2.3782 H 1 noname 0.0535 44 H21 0.1162 -3.7535 -3.0580 H 1 noname 0.0535 45 H22 1.7162 -3.1626 -2.5490 H 1 noname 0.0535 46 H23 -4.3237 7.1781 2.2034 H 1 noname 0.2181 @BOND 1 1 15 1 2 1 22 1 3 2 16 1 4 2 23 1 5 3 21 1 6 3 46 1 7 4 5 1 8 4 7 1 9 4 12 1 10 5 6 1 11 5 10 1 12 5 24 1 13 6 9 1 14 6 11 2 15 7 8 1 16 7 25 1 17 7 26 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 13 2 22 10 14 1 23 10 29 1 24 10 30 1 25 11 15 1 26 11 31 1 27 12 32 1 28 12 33 1 29 12 34 1 30 13 16 1 31 13 35 1 32 14 17 2 33 14 18 1 34 15 16 2 35 17 19 1 36 17 36 1 37 18 20 2 38 18 37 1 39 19 21 2 40 19 38 1 41 20 21 1 42 20 39 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 @SUBSTRUCTURE 1 noname 1