@MOLECULE 125499 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1833 -6.7297 -0.1449 Cl 1 noname -0.0475 2 C1 3.5948 -5.1496 -0.0896 C.2 1 noname 0.0012 3 N1 4.4886 -4.0942 -0.0739 N.2 1 noname -0.2306 4 C2 2.1972 -4.9316 -0.0603 C.2 1 noname 0.0266 5 C3 4.0972 -2.7616 -0.0289 C.2 1 noname -0.0281 6 N2 1.3074 -5.9334 -0.0745 N.3 1 noname -0.1363 7 C4 1.8114 -3.5560 -0.0142 C.2 1 noname -0.0380 8 C5 2.6928 -2.4479 0.0033 C.2 1 noname 0.0007 9 N3 2.2686 -1.1442 0.0479 N.3 1 noname 0.0130 10 C6 1.1964 -0.2331 0.0919 C.2 1 noname 0.0493 11 N4 1.8517 0.9775 0.1161 N.2 1 noname -0.2371 12 C7 -0.2598 -0.2120 0.1165 C.2 1 noname 0.0214 13 C8 1.2487 2.2035 0.1615 C.2 1 noname 0.0377 14 C9 -1.2277 -1.2610 0.1022 C.2 1 noname 0.0829 15 C10 -0.8689 1.0920 0.1643 C.2 1 noname 0.0243 16 C11 -0.1537 2.2994 0.1873 C.2 1 noname 0.0166 17 N5 -2.5864 -0.9998 0.1321 N.2 1 noname -0.2163 18 N6 -0.8370 -2.5613 0.0582 N.2 1 noname -0.2377 19 O1 -0.7814 3.4937 0.2322 O.3 1 noname -0.2727 20 C12 -3.5133 -1.9927 0.1187 C.2 1 noname 0.0966 21 C13 -1.7550 -3.5724 0.0441 C.2 1 noname 0.0688 22 C14 -1.0235 3.9511 -1.0901 C.3 1 noname 0.0424 23 N7 -3.0810 -3.2688 0.0748 N.2 1 noname -0.2266 24 N8 -4.8231 -1.7111 0.1485 N.3 1 noname -0.0771 25 C15 -1.3180 -4.9647 -0.0033 C.3 1 noname 0.0696 26 H1 4.8657 -1.9886 -0.0193 H 1 noname 0.0857 27 H2 0.3181 -5.7301 -0.0799 H 1 noname 0.1243 28 H3 1.6261 -6.8918 -0.0799 H 1 noname 0.1243 29 H4 0.7451 -3.3309 0.0099 H 1 noname 0.0657 30 H5 3.1324 -0.6208 0.0488 H 1 noname 0.1358 31 H6 1.8780 3.0934 0.1768 H 1 noname 0.0868 32 H7 -1.9558 1.1714 0.1845 H 1 noname 0.0659 33 H8 -1.1451 3.0953 -1.7541 H 1 noname 0.0535 34 H9 -1.9311 4.5546 -1.1054 H 1 noname 0.0535 35 H10 -0.1803 4.5546 -1.4260 H 1 noname 0.0535 36 H11 -5.1328 -0.7498 0.1597 H 1 noname 0.1273 37 H12 -5.5005 -2.4601 0.1597 H 1 noname 0.1273 38 H13 -1.1993 -5.3430 1.0120 H 1 noname 0.0312 39 H14 -2.0634 -5.5618 -0.5286 H 1 noname 0.0312 40 H15 -0.3652 -5.0288 -0.5286 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 13 31 1 34 15 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 25 39 1 42 25 40 1 @SUBSTRUCTURE 1 noname 1