@MOLECULE 50327894 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.1353 0.8163 -0.5243 O.2 1 noname -0.2728 2 C1 1.9087 0.9644 -0.3346 C.2 1 noname 0.1090 3 N1 1.1152 -0.1430 -0.2233 N.3 1 noname -0.0991 4 C2 1.3707 2.2978 -0.2395 C.2 1 noname 0.0489 5 C3 -0.2318 -0.0523 -0.0260 C.2 1 noname 0.0542 6 C4 1.7073 -1.4194 -0.3153 C.3 1 noname 0.0183 7 C5 2.1749 3.5150 -0.4176 C.2 1 noname -0.0163 8 C6 -0.0370 2.3741 0.0122 C.2 1 noname 0.0143 9 N2 -0.9823 -1.1947 0.0166 N.2 1 noname -0.2264 10 C7 -0.8492 1.2311 0.1056 C.2 1 noname -0.0026 11 C8 2.1302 -1.8871 1.0788 C.3 1 noname -0.0489 12 C9 2.9364 -1.3471 -1.2236 C.3 1 noname -0.0489 13 C10 1.6283 4.8480 -0.2925 C.2 1 noname 0.0274 14 C11 3.5787 3.4614 -0.7490 C.2 1 noname -0.0084 15 C12 -2.3388 -1.1379 0.1699 C.2 1 noname 0.0829 16 C13 -2.2446 1.2707 0.2758 C.2 1 noname 0.0257 17 N3 2.4343 5.9502 -0.4752 N.2 1 noname -0.2207 18 C14 4.4104 4.6037 -0.9372 C.2 1 noname 0.0102 19 N4 -2.9328 0.0869 0.2951 N.2 1 noname -0.2493 20 N5 -3.0716 -2.2594 0.1969 N.3 1 noname -0.0801 21 C15 -2.9431 2.5437 0.4284 C.3 1 noname 0.0386 22 C16 3.7744 5.8634 -0.7826 C.2 1 noname 0.0666 23 O2 4.4944 6.9945 -0.9394 O.3 1 noname -0.2437 24 C17 5.0457 7.3819 0.3106 C.3 1 noname 0.0440 25 H1 0.9343 -2.0619 -0.7367 H 1 noname 0.0471 26 H2 -0.5121 3.3470 0.1384 H 1 noname 0.0639 27 H3 2.1394 -2.9766 1.1092 H 1 noname 0.0246 28 H4 3.1278 -1.5089 1.3018 H 1 noname 0.0246 29 H5 1.4245 -1.5089 1.8184 H 1 noname 0.0246 30 H6 3.8373 -1.2941 -0.6123 H 1 noname 0.0246 31 H7 2.9760 -2.2363 -1.8528 H 1 noname 0.0246 32 H8 2.8716 -0.4594 -1.8528 H 1 noname 0.0246 33 H9 0.5799 5.0270 -0.0540 H 1 noname 0.0846 34 H10 4.0464 2.4838 -0.8660 H 1 noname 0.0631 35 H11 5.4686 4.5191 -1.1843 H 1 noname 0.0667 36 H12 -4.0800 -2.2036 0.2071 H 1 noname 0.1273 37 H13 -2.6155 -3.1605 0.2071 H 1 noname 0.1273 38 H14 -3.0652 2.7663 1.4884 H 1 noname 0.0296 39 H15 -2.3625 3.3357 -0.0446 H 1 noname 0.0296 40 H16 -3.9230 2.4795 -0.0446 H 1 noname 0.0296 41 H17 5.2998 6.4923 0.8869 H 1 noname 0.0535 42 H18 5.9445 7.9753 0.1431 H 1 noname 0.0535 43 H19 4.3158 7.9753 0.8613 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 14 1 14 8 10 1 15 9 15 1 16 10 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 2 24 18 22 1 25 22 23 1 26 23 24 1 27 6 25 1 28 8 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 18 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1