@MOLECULE 91810611 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.5647 1.2934 -0.0452 O.3 1 noname -0.2673 2 O2 2.5118 3.8080 -0.3202 O.3 1 noname -0.2760 3 N1 1.5414 -2.4490 -4.2988 N.3 1 noname -0.3197 4 N2 -2.8624 -0.1714 -1.7984 N.1 1 noname -0.1920 5 C1 -0.8563 -0.6531 -0.3688 C.3 1 noname 0.0846 6 C2 -1.3103 -0.9650 1.0586 C.3 1 noname -0.0242 7 C3 -0.1014 -1.8560 -0.9381 C.3 1 noname -0.0288 8 C4 0.0234 0.5120 -0.3561 C.2 1 noname -0.0492 9 C5 0.3526 -1.5441 -2.3655 C.3 1 noname -0.0388 10 C6 -2.0653 0.2379 1.6280 C.3 1 noname -0.0609 11 C7 -2.2322 -2.1860 1.0454 C.3 1 noname -0.0609 12 C8 1.1076 -2.7470 -2.9348 C.3 1 noname -0.0050 13 C9 -1.9449 -0.3917 -1.1445 C.1 1 noname 0.0689 14 C10 1.3950 0.3457 -0.2045 C.2 1 noname -0.0130 15 C11 -0.5108 1.7877 -0.4956 C.2 1 noname -0.0540 16 C12 2.2325 1.4550 -0.1924 C.2 1 noname 0.0261 17 C13 0.3267 2.8970 -0.4835 C.2 1 noname -0.0213 18 C14 1.6984 2.7306 -0.3320 C.2 1 noname 0.0240 19 C15 2.2628 -3.5984 -4.8428 C.3 1 noname -0.0164 20 C16 4.1680 1.1484 -1.3225 C.3 1 noname 0.0424 21 H1 -0.4391 -1.1742 1.6795 H 1 noname 0.0316 22 H2 -0.7581 -2.7258 -0.9476 H 1 noname 0.0287 23 H3 0.7698 -2.0652 -0.3173 H 1 noname 0.0287 24 H4 -0.5185 -1.3349 -2.9863 H 1 noname 0.0280 25 H5 1.0094 -0.6743 -2.3561 H 1 noname 0.0280 26 H6 -2.5556 -2.4081 2.0623 H 1 noname 0.0234 27 H7 -2.3887 0.0157 2.6449 H 1 noname 0.0234 28 H8 -2.9364 0.4471 1.0071 H 1 noname 0.0234 29 H9 -1.4085 1.1078 1.6374 H 1 noname 0.0234 30 H10 -3.1033 -1.9768 0.4245 H 1 noname 0.0234 31 H11 -1.6943 -3.0429 0.6398 H 1 noname 0.0234 32 H12 0.4508 -3.6169 -2.9443 H 1 noname 0.0427 33 H13 1.9787 -2.9562 -2.3140 H 1 noname 0.0427 34 H14 1.7870 -0.5904 -0.1021 H 1 noname 0.0654 35 H15 -1.5173 1.9098 -0.6069 H 1 noname 0.0627 36 H16 -0.0652 3.8331 -0.5859 H 1 noname 0.0651 37 H17 2.1572 -1.6334 -4.2899 H 1 noname 0.1218 38 H18 2.5862 -3.3762 -5.8598 H 1 noname 0.0391 39 H19 1.6060 -4.4683 -4.8523 H 1 noname 0.0391 40 H20 3.1340 -3.8076 -4.2220 H 1 noname 0.0391 41 H21 1.9772 4.6221 -0.4291 H 1 noname 0.2183 42 H22 5.2436 1.0179 -1.2036 H 1 noname 0.0535 43 H23 3.7495 0.2763 -1.8251 H 1 noname 0.0535 44 H24 3.9738 2.0396 -1.9193 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 20 1 3 2 18 1 4 2 41 1 5 3 12 1 6 3 19 1 7 3 37 1 8 4 13 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 13 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 14 2 20 8 15 1 21 9 12 1 22 9 24 1 23 9 25 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 26 1 28 11 30 1 29 11 31 1 30 12 32 1 31 12 33 1 32 14 16 1 33 14 34 1 34 15 17 2 35 15 35 1 36 16 18 2 37 17 18 1 38 17 36 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 42 1 43 20 43 1 44 20 44 1 @SUBSTRUCTURE 1 noname 1