@MOLECULE 2-{[3-(4-azidophenyl)propyl]amino}-5-nitrobenzoic acid 40 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.1362 3.0933 0.1383 O.3 1 UNL1 -0.5330 2 O 1.1336 2.1471 -0.0122 O.2 1 UNL1 -0.5872 3 O 7.2599 -1.4180 -0.0061 O.2 1 UNL1 -0.4273 4 O 7.2061 0.7313 0.0661 O.2 1 UNL1 -0.4158 5 N 1.0611 -0.5233 -0.2383 N.pl3 1 UNL1 -0.4702 6 N 6.6527 -0.3566 0.0120 N.pl3 1 UNL1 0.6578 7 N -7.1176 0.8628 -0.3321 N.2 1 UNL1 -0.4200 8 N -8.1667 0.1880 -0.2821 N.2 1 UNL1 0.4308 9 N -9.2264 -0.2180 -0.3087 N.2 1 UNL1 -0.1798 10 C -1.2064 -1.4309 -0.5043 C.3 1 UNL1 -0.2857 11 C -1.8377 -0.9280 0.8026 C.3 1 UNL1 -0.2802 12 C 0.2816 -1.7649 -0.3310 C.3 1 UNL1 -0.0816 13 C -3.2437 -0.4867 0.5354 C.ar 1 UNL1 -0.0251 14 C 2.4087 -0.4956 -0.1532 C.ar 1 UNL1 0.3634 15 C 3.0919 0.7598 -0.0413 C.ar 1 UNL1 -0.3663 16 C -3.4990 0.8351 0.1526 C.ar 1 UNL1 -0.1272 17 C -4.2978 -1.3925 0.6462 C.ar 1 UNL1 -0.1234 18 C 3.1878 -1.6948 -0.1801 C.ar 1 UNL1 -0.3561 19 C 4.4853 0.7922 0.0106 C.ar 1 UNL1 0.1062 20 C 5.2142 -0.3929 -0.0344 C.ar 1 UNL1 -0.2451 21 C 4.5564 -1.6405 -0.1239 C.ar 1 UNL1 0.0536 22 C -4.7926 1.2513 -0.1254 C.ar 1 UNL1 -0.1626 23 C -5.6037 -0.9944 0.3708 C.ar 1 UNL1 -0.2465 24 C -5.8474 0.3276 -0.0175 C.ar 1 UNL1 0.1704 25 C 2.3405 2.0030 0.0226 C.2 1 UNL1 0.6883 26 H -1.7474 -2.3314 -0.8586 H 1 UNL1 0.1578 27 H -1.3450 -0.6784 -1.3088 H 1 UNL1 0.1631 28 H -1.8095 -1.7233 1.5748 H 1 UNL1 0.1519 29 H -1.2418 -0.0952 1.2316 H 1 UNL1 0.1586 30 H 0.6384 -2.3679 -1.2003 H 1 UNL1 0.1490 31 H 0.4411 -2.3810 0.5851 H 1 UNL1 0.1498 32 H 0.5333 0.3572 -0.2097 H 1 UNL1 0.3554 33 H -2.6745 1.5457 0.0710 H 1 UNL1 0.1649 34 H -4.1044 -2.4210 0.9491 H 1 UNL1 0.1551 35 H 2.6877 -2.6561 -0.2471 H 1 UNL1 0.1708 36 H 5.0136 1.7584 0.0882 H 1 UNL1 0.2026 37 H 5.1577 -2.5592 -0.1479 H 1 UNL1 0.1808 38 H -5.0003 2.2800 -0.4243 H 1 UNL1 0.1811 39 H -6.4144 -1.7117 0.4608 H 1 UNL1 0.1594 40 H 2.6226 3.9424 0.1822 H 1 UNL1 0.3625 @BOND 1 27 10 1 2 30 12 1 3 26 10 1 4 10 12 1 5 10 11 1 6 38 22 1 7 7 8 2 8 7 24 1 9 12 5 1 10 12 31 1 11 9 8 2 12 35 18 1 13 5 32 1 14 5 14 1 15 18 14 ar 16 18 21 ar 17 14 15 ar 18 37 21 1 19 22 24 ar 20 22 16 ar 21 21 20 ar 22 15 19 ar 23 15 25 1 24 20 19 ar 25 20 6 1 26 24 23 ar 27 2 25 2 28 3 6 2 29 19 36 1 30 6 4 2 31 25 1 1 32 33 16 1 33 1 40 1 34 16 13 ar 35 23 39 1 36 23 17 ar 37 13 17 ar 38 13 11 1 39 17 34 1 40 11 29 1 41 11 28 1