@MOLECULE bis[(3s)-3,5,5-trimethylhexyl] phthalate 72 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4587 1.1653 -0.8511 O.3 1 UNL1111111111 -0.4180 2 O -0.4310 -1.8410 -0.0758 O.3 1 UNL1111111111 -0.4309 3 O -4.5218 0.8289 -1.7010 O.2 1 UNL1111111111 -0.4779 4 O -1.6264 -1.2670 -1.8904 O.2 1 UNL1111111111 -0.4848 5 C 0.6401 2.2558 1.5422 C.3 1 UNL1111111111 0.1384 6 C 4.7582 -0.1685 0.3400 C.3 1 UNL1111111111 0.1336 7 C 1.0990 2.5489 0.0921 C.3 1 UNL1111111111 -0.3221 8 C 3.5134 -0.6327 -0.4511 C.3 1 UNL1111111111 -0.3236 9 C 0.2391 1.9591 -1.0376 C.3 1 UNL1111111111 -0.0646 10 C 3.2409 -2.1481 -0.3741 C.3 1 UNL1111111111 -0.0711 11 C -0.9573 2.8660 -1.3841 C.3 1 UNL1111111111 -0.3133 12 C 1.8051 -2.4449 0.0939 C.3 1 UNL1111111111 -0.3162 13 C 1.8086 2.6738 2.4626 C.3 1 UNL1111111111 -0.4756 14 C -0.6086 3.0672 1.9232 C.3 1 UNL1111111111 -0.4679 15 C 0.3482 0.7661 1.7654 C.3 1 UNL1111111111 -0.4702 16 C 4.9324 1.3458 0.1131 C.3 1 UNL1111111111 -0.4731 17 C 6.0221 -0.8870 -0.1558 C.3 1 UNL1111111111 -0.4671 18 C 4.5646 -0.4251 1.8425 C.3 1 UNL1111111111 -0.4690 19 C 1.1058 1.7578 -2.2916 C.3 1 UNL1111111111 -0.4626 20 C 3.5214 -2.8231 -1.7218 C.3 1 UNL1111111111 -0.4588 21 C -2.1213 2.0478 -1.9337 C.3 1 UNL1111111111 -0.0151 22 C 0.7481 -1.9527 -0.8922 C.3 1 UNL1111111111 -0.0035 23 C -3.6531 0.5386 -0.9232 C.2 1 UNL1111111111 0.5993 24 C -1.5724 -1.4819 -0.7070 C.2 1 UNL1111111111 0.6001 25 C -3.7013 -0.4914 0.1439 C.ar 1 UNL1111111111 -0.0683 26 C -2.6860 -1.4423 0.2699 C.ar 1 UNL1111111111 -0.0859 27 C -4.7750 -0.4842 1.0309 C.ar 1 UNL1111111111 -0.1170 28 C -2.7319 -2.3765 1.3039 C.ar 1 UNL1111111111 -0.1002 29 C -4.8224 -1.4238 2.0596 C.ar 1 UNL1111111111 -0.1226 30 C -3.8019 -2.3624 2.1988 C.ar 1 UNL1111111111 -0.1414 31 H 1.1870 3.6426 -0.0408 H 1 UNL1111111111 0.1378 32 H 2.1315 2.1558 -0.0163 H 1 UNL1111111111 0.1389 33 H 2.6350 -0.0686 -0.0766 H 1 UNL1111111111 0.1522 34 H 3.6271 -0.3251 -1.5074 H 1 UNL1111111111 0.1428 35 H -0.1470 0.9614 -0.7123 H 1 UNL1111111111 0.1540 36 H 3.9288 -2.6003 0.3854 H 1 UNL1111111111 0.1360 37 H -0.6636 3.6407 -2.1163 H 1 UNL1111111111 0.1454 38 H -1.2906 3.4187 -0.4839 H 1 UNL1111111111 0.1577 39 H 1.6332 -1.9726 1.0852 H 1 UNL1111111111 0.1606 40 H 1.6835 -3.5304 0.2644 H 1 UNL1111111111 0.1447 41 H 1.5480 2.5564 3.5177 H 1 UNL1111111111 0.1438 42 H 2.6978 2.0605 2.2735 H 1 UNL1111111111 0.1420 43 H 2.0844 3.7204 2.3044 H 1 UNL1111111111 0.1407 44 H -1.4848 2.7312 1.3536 H 1 UNL1111111111 0.1550 45 H -0.8524 2.9466 2.9848 H 1 UNL1111111111 0.1415 46 H -0.4719 4.1357 1.7356 H 1 UNL1111111111 0.1376 47 H -0.5496 0.4432 1.2215 H 1 UNL1111111111 0.1573 48 H 0.1750 0.5465 2.8232 H 1 UNL1111111111 0.1425 49 H 1.1774 0.1389 1.4246 H 1 UNL1111111111 0.1439 50 H 4.0679 1.9091 0.4810 H 1 UNL1111111111 0.1470 51 H 5.0559 1.5799 -0.9486 H 1 UNL1111111111 0.1439 52 H 5.8151 1.7256 0.6374 H 1 UNL1111111111 0.1454 53 H 5.9740 -1.9652 0.0260 H 1 UNL1111111111 0.1432 54 H 6.9166 -0.5117 0.3517 H 1 UNL1111111111 0.1423 55 H 6.1655 -0.7408 -1.2312 H 1 UNL1111111111 0.1434 56 H 4.5122 -1.4948 2.0677 H 1 UNL1111111111 0.1424 57 H 5.3921 -0.0093 2.4260 H 1 UNL1111111111 0.1442 58 H 3.6380 0.0317 2.2082 H 1 UNL1111111111 0.1481 59 H 1.5678 2.6950 -2.6167 H 1 UNL1111111111 0.1414 60 H 0.5072 1.3722 -3.1249 H 1 UNL1111111111 0.1497 61 H 1.9113 1.0388 -2.1116 H 1 UNL1111111111 0.1377 62 H 2.8756 -2.4358 -2.5168 H 1 UNL1111111111 0.1469 63 H 3.3659 -3.9055 -1.6659 H 1 UNL1111111111 0.1416 64 H 4.5587 -2.6567 -2.0342 H 1 UNL1111111111 0.1451 65 H -1.8376 1.4051 -2.7868 H 1 UNL1111111111 0.1455 66 H -2.9947 2.6658 -2.2011 H 1 UNL1111111111 0.1374 67 H 0.5479 -2.6644 -1.7103 H 1 UNL1111111111 0.1364 68 H 0.9696 -0.9573 -1.3156 H 1 UNL1111111111 0.1421 69 H -5.5736 0.2519 0.9146 H 1 UNL1111111111 0.1710 70 H -1.9324 -3.1120 1.4131 H 1 UNL1111111111 0.1711 71 H -5.6599 -1.4219 2.7567 H 1 UNL1111111111 0.1547 72 H -3.8382 -3.0898 3.0086 H 1 UNL1111111111 0.1544 @BOND 1 1 21 1 2 1 23 1 3 2 22 1 4 2 24 1 5 3 23 2 6 4 24 2 7 5 7 1 8 5 13 1 9 5 14 1 10 5 15 1 11 6 8 1 12 6 16 1 13 6 17 1 14 6 18 1 15 7 9 1 16 7 31 1 17 7 32 1 18 8 10 1 19 8 33 1 20 8 34 1 21 9 11 1 22 9 19 1 23 9 35 1 24 10 12 1 25 10 20 1 26 10 36 1 27 11 21 1 28 11 37 1 29 11 38 1 30 12 22 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 13 43 1 36 14 44 1 37 14 45 1 38 14 46 1 39 15 47 1 40 15 48 1 41 15 49 1 42 16 50 1 43 16 51 1 44 16 52 1 45 17 53 1 46 17 54 1 47 17 55 1 48 18 56 1 49 18 57 1 50 18 58 1 51 19 59 1 52 19 60 1 53 19 61 1 54 20 62 1 55 20 63 1 56 20 64 1 57 21 65 1 58 21 66 1 59 22 67 1 60 22 68 1 61 23 25 1 62 24 26 1 63 25 26 ar 64 25 27 ar 65 26 28 ar 66 27 29 ar 67 27 69 1 68 28 30 ar 69 28 70 1 70 29 30 ar 71 29 71 1 72 30 72 1