@MOLECULE 86278275 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.6972 1.1324 -1.6211 O.3 1 noname -0.3350 2 O2 0.3592 2.4159 4.9145 O.3 1 noname -0.1551 3 O3 -0.4435 1.4603 6.7225 O.2 1 noname -0.2498 4 N1 1.5662 2.8172 -0.3899 N.3 1 noname -0.1172 5 N2 2.7331 -0.2261 -1.8566 N.3 1 noname -0.1341 6 N3 -0.6701 0.1176 5.0582 N.3 1 noname -0.0373 7 C1 1.4497 0.5746 0.4995 C.3 1 noname 0.0502 8 C2 1.5422 1.4611 -0.8121 C.3 1 noname 0.1453 9 C3 2.6572 -0.3979 0.6657 C.3 1 noname -0.0246 10 C4 1.4122 1.6442 1.5239 C.2 1 noname -0.0408 11 C5 1.3604 2.9149 0.9388 C.2 1 noname -0.0268 12 C6 0.1732 -0.3149 0.4918 C.3 1 noname -0.0515 13 C7 3.1761 -1.0036 -0.6683 C.3 1 noname 0.0248 14 C8 1.3966 1.5704 2.9381 C.2 1 noname -0.0131 15 C9 2.8133 3.3889 -0.7156 C.3 1 noname -0.0058 16 C10 1.1177 4.0844 1.6900 C.2 1 noname -0.0491 17 C11 0.8870 2.6551 3.6782 C.2 1 noname -0.0222 18 C12 3.6265 -0.5023 -2.9805 C.3 1 noname 0.0127 19 C13 0.8079 3.9417 3.0671 C.2 1 noname -0.0198 20 C14 -0.2058 1.3176 5.5108 C.2 1 noname 0.0612 21 C15 -0.7886 -0.4909 3.7877 C.3 1 noname -0.0065 22 H1 0.6490 1.3910 -1.4435 H 1 noname 0.0813 23 H2 2.3843 -1.2027 1.3483 H 1 noname 0.0291 24 H3 3.4757 0.2015 1.0644 H 1 noname 0.0291 25 H4 0.1396 -0.9101 1.4044 H 1 noname 0.0241 26 H5 -0.7115 0.3196 0.4392 H 1 noname 0.0241 27 H6 0.1971 -0.9774 -0.3734 H 1 noname 0.0241 28 H7 2.8304 -2.0335 -0.7584 H 1 noname 0.0455 29 H8 4.2647 -1.0419 -0.6303 H 1 noname 0.0455 30 H9 1.6805 0.7071 3.4251 H 1 noname 0.0654 31 H10 2.8318 4.4295 -0.3916 H 1 noname 0.0399 32 H11 2.9643 3.3414 -1.7940 H 1 noname 0.0399 33 H12 3.6081 2.8377 -0.2128 H 1 noname 0.0399 34 H13 1.1465 5.0155 1.2624 H 1 noname 0.0640 35 H14 3.6548 -1.5759 -3.1667 H 1 noname 0.0418 36 H15 3.2610 0.0111 -3.8698 H 1 noname 0.0418 37 H16 4.6295 -0.1482 -2.7428 H 1 noname 0.0418 38 H17 0.4875 4.7707 3.6104 H 1 noname 0.0650 39 H18 -0.9944 -0.4502 5.7746 H 1 noname 0.1331 40 H19 -1.8364 -0.7157 3.5888 H 1 noname 0.0397 41 H20 -0.4112 0.1881 3.0231 H 1 noname 0.0397 42 H21 -0.2095 -1.4142 3.7717 H 1 noname 0.0397 @BOND 1 1 5 1 2 1 8 1 3 2 17 1 4 2 20 1 5 3 20 2 6 4 8 1 7 4 11 1 8 4 15 1 9 5 13 1 10 5 18 1 11 6 20 1 12 6 21 1 13 6 39 1 14 7 8 1 15 7 9 1 16 7 10 1 17 7 12 1 18 8 22 1 19 9 13 1 20 9 23 1 21 9 24 1 22 10 11 2 23 10 14 1 24 11 16 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 17 2 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 19 2 36 16 34 1 37 17 19 1 38 18 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1