@MOLECULE iganidipine 76 78 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.1095 -3.0639 0.8072 O.3 1 UNL111 -0.4529 2 O -0.5260 -1.4389 2.2499 O.2 1 UNL111 -0.5036 3 O -2.1282 3.0200 0.9412 O.3 1 UNL111 -0.3966 4 O -4.2108 3.3690 0.1824 O.2 1 UNL111 -0.5493 5 O 2.6311 3.2492 -1.8357 O.2 1 UNL111 -0.4070 6 O 1.8596 3.5314 0.1506 O.2 1 UNL111 -0.4190 7 N 2.3550 -2.0954 -0.4427 N.3 1 UNL111 -0.4241 8 N 3.8474 0.3343 0.0625 N.3 1 UNL111 -0.4198 9 N -4.5043 -0.8782 -0.2519 N.pl3 1 UNL111 -0.4849 10 N 1.8532 2.9742 -0.9369 N.pl3 1 UNL111 0.6427 11 C 0.8153 -4.0898 -0.1740 C.3 1 UNL111 0.0738 12 C 1.1294 -2.7749 -0.9404 C.3 1 UNL111 -0.1444 13 C 2.0520 -1.2144 0.7113 C.3 1 UNL111 -0.1300 14 C 2.9467 -1.2944 -1.5476 C.3 1 UNL111 -0.1247 15 C 4.2172 -0.5636 -1.0585 C.3 1 UNL111 -0.1243 16 C 3.3300 -0.4882 1.1820 C.3 1 UNL111 -0.1239 17 C 0.0548 -3.8221 1.1406 C.3 1 UNL111 -0.0437 18 C -0.0840 -4.9492 -1.0821 C.3 1 UNL111 -0.4638 19 C 2.0968 -4.8560 0.1610 C.3 1 UNL111 -0.4537 20 C 5.0218 1.1412 0.4853 C.3 1 UNL111 -0.1404 21 C -2.0848 0.3905 0.6438 C.3 1 UNL111 -0.0192 22 C -2.3365 -1.0893 0.7328 C.2 1 UNL111 -0.3134 23 C -1.2439 -1.8289 1.3628 C.2 1 UNL111 0.6344 24 C 4.6085 2.1585 1.5094 C.2 1 UNL111 -0.0976 25 C -3.3410 1.1421 0.3021 C.2 1 UNL111 -0.3264 26 C -3.4723 -1.6664 0.2705 C.2 1 UNL111 0.3069 27 C -1.0557 0.6912 -0.4267 C.ar 1 UNL111 -0.0227 28 C -4.4573 0.5139 -0.1586 C.2 1 UNL111 0.3222 29 C -3.7362 -3.1328 0.2689 C.3 1 UNL111 -0.4771 30 C 5.4407 2.6055 2.4483 C.2 1 UNL111 -0.3622 31 C -0.0463 1.6184 -0.1631 C.ar 1 UNL111 -0.0763 32 C -1.1402 0.0955 -1.6859 C.ar 1 UNL111 -0.1191 33 C -3.3209 2.5927 0.4481 C.2 1 UNL111 0.6307 34 C -5.6921 1.2222 -0.5908 C.3 1 UNL111 -0.4853 35 C 0.8373 1.9635 -1.1870 C.ar 1 UNL111 -0.0545 36 C -0.2332 0.4295 -2.6910 C.ar 1 UNL111 -0.1732 37 C 0.7598 1.3739 -2.4518 C.ar 1 UNL111 -0.1003 38 C -1.9850 4.4278 1.0993 C.3 1 UNL111 -0.1711 39 H 0.2377 -2.1109 -0.9179 H 1 UNL111 0.1305 40 H 1.2878 -3.0408 -2.0100 H 1 UNL111 0.1350 41 H 1.6758 -1.8467 1.5458 H 1 UNL111 0.1508 42 H 2.2315 -0.5497 -1.9593 H 1 UNL111 0.1276 43 H 3.2247 -1.9890 -2.3681 H 1 UNL111 0.1291 44 H 1.2620 -0.4653 0.4845 H 1 UNL111 0.1342 45 H 4.6253 0.0514 -1.8884 H 1 UNL111 0.1371 46 H 4.9916 -1.3084 -0.7764 H 1 UNL111 0.1247 47 H 4.0709 -1.2275 1.5523 H 1 UNL111 0.1227 48 H 3.0756 0.1829 2.0316 H 1 UNL111 0.1490 49 H -0.3446 -4.7484 1.5872 H 1 UNL111 0.1316 50 H 0.6832 -3.3037 1.8888 H 1 UNL111 0.1574 51 H -0.3617 -5.8881 -0.5931 H 1 UNL111 0.1430 52 H 0.4222 -5.2093 -2.0172 H 1 UNL111 0.1439 53 H -1.0097 -4.4205 -1.3335 H 1 UNL111 0.1451 54 H 2.6634 -5.0864 -0.7488 H 1 UNL111 0.1531 55 H 1.8939 -5.7939 0.6822 H 1 UNL111 0.1346 56 H 2.7690 -4.2471 0.7842 H 1 UNL111 0.1718 57 H 5.3961 1.6899 -0.4152 H 1 UNL111 0.1575 58 H 5.8633 0.5134 0.8508 H 1 UNL111 0.1218 59 H -1.7018 0.7456 1.6488 H 1 UNL111 0.1937 60 H 3.5847 2.5272 1.4045 H 1 UNL111 0.1729 61 H -5.3487 -1.3238 -0.5817 H 1 UNL111 0.3173 62 H -4.7857 -3.4068 0.1131 H 1 UNL111 0.1543 63 H -3.4197 -3.5998 1.2198 H 1 UNL111 0.1931 64 H -3.1385 -3.6340 -0.5153 H 1 UNL111 0.1910 65 H 5.1656 3.3586 3.1693 H 1 UNL111 0.1461 66 H 6.4549 2.2652 2.5711 H 1 UNL111 0.1399 67 H 0.0452 2.0820 0.8273 H 1 UNL111 0.2004 68 H -1.9283 -0.6303 -1.8861 H 1 UNL111 0.1562 69 H -6.1081 1.8320 0.2363 H 1 UNL111 0.2027 70 H -5.4656 1.9634 -1.3836 H 1 UNL111 0.2021 71 H -6.4924 0.5744 -0.9622 H 1 UNL111 0.1543 72 H -0.3097 -0.0423 -3.6688 H 1 UNL111 0.1564 73 H 1.4676 1.6558 -3.2353 H 1 UNL111 0.1796 74 H -0.9532 4.5257 1.4625 H 1 UNL111 0.1569 75 H -2.7086 4.8012 1.8300 H 1 UNL111 0.1366 76 H -2.1188 4.9352 0.1384 H 1 UNL111 0.1397 @BOND 1 72 36 1 2 73 37 1 3 36 37 ar 4 36 32 ar 5 37 35 ar 6 43 14 1 7 52 18 1 8 40 12 1 9 42 14 1 10 45 15 1 11 68 32 1 12 5 10 2 13 32 27 ar 14 14 15 1 15 14 7 1 16 70 34 1 17 53 18 1 18 35 10 1 19 35 31 ar 20 18 51 1 21 18 11 1 22 15 46 1 23 15 8 1 24 71 34 1 25 12 39 1 26 12 7 1 27 12 11 1 28 10 6 2 29 54 19 1 30 34 28 1 31 34 69 1 32 61 9 1 33 64 29 1 34 7 13 1 35 27 31 ar 36 27 21 1 37 57 20 1 38 9 28 1 39 9 26 1 40 11 19 1 41 11 17 1 42 31 67 1 43 28 25 2 44 8 20 1 45 8 16 1 46 62 29 1 47 76 38 1 48 19 55 1 49 19 56 1 50 4 33 2 51 29 26 1 52 29 63 1 53 26 22 2 54 25 33 1 55 25 21 1 56 33 3 1 57 44 13 1 58 20 58 1 59 20 24 1 60 21 22 1 61 21 59 1 62 13 16 1 63 13 41 1 64 22 23 1 65 1 17 1 66 1 23 1 67 3 38 1 68 38 74 1 69 38 75 1 70 17 49 1 71 17 50 1 72 16 47 1 73 16 48 1 74 23 2 2 75 60 24 1 76 24 30 2 77 30 66 1 78 30 65 1