@MOLECULE dpdpe 83 85 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.6261 1.2233 0.3408 S.3 2 UNK222222222 -0.1582 2 S 0.1152 3.0297 0.0257 S.3 5 UNK555555555 -0.0228 3 O -0.8944 -0.6307 3.5978 O.2 2 UNK222222222 -0.5339 4 O 3.5494 4.2546 -1.4085 O.3 5 UNK555555555 -0.5576 5 O 4.7923 0.8093 1.2302 O.2 4 PHE444444444 -0.4854 6 O 2.6152 2.4079 -2.2475 O.2 5 UNK555555555 -0.4829 7 O -4.1562 -2.3957 1.4082 O.2 1 TYR111111111 -0.4700 8 O 2.6728 -3.5770 1.7681 O.2 3 GLY333333333 -0.5233 9 OH -6.7043 2.6048 -2.1335 O.3 1 TYR111111111 -0.4719 10 N -2.6042 -1.0650 0.4435 N.am 2 UNK222222222 -0.6487 11 N 2.8040 1.1673 0.1829 N.am 5 UNK555555555 -0.6157 12 N -0.4603 -2.0118 1.8686 N.am 3 GLY333333333 -0.5806 13 N 2.2498 -1.3792 1.3823 N.am 4 PHE444444444 -0.6019 14 N -3.2693 -4.1896 -0.7693 N.3 1 TYR111111111 -0.6422 15 C -2.0966 1.1715 1.4995 C.3 2 UNK222222222 0.0755 16 C 1.7257 3.3069 0.9329 C.3 5 UNK555555555 0.0474 17 C -2.3459 -0.3537 1.6983 C.3 2 UNK222222222 -0.0129 18 C 2.9039 2.6187 0.1783 C.3 5 UNK555555555 0.0047 19 C -1.8204 1.8558 2.8287 C.3 2 UNK222222222 -0.4775 20 C -3.3016 1.8209 0.8317 C.3 2 UNK222222222 -0.4679 21 C 1.8863 4.8240 0.8914 C.3 5 UNK555555555 -0.4698 22 C 1.6823 2.8276 2.3732 C.3 5 UNK555555555 -0.4656 23 C -1.1738 -1.0010 2.4760 C.2 2 UNK222222222 0.5612 24 CA 3.4919 -1.1524 0.6386 C.3 4 PHE444444444 0.0368 25 C 3.8043 0.3575 0.7063 C.2 4 PHE444444444 0.5585 26 C 2.9656 3.0385 -1.2885 C.2 5 UNK555555555 0.6040 27 C -3.5569 -2.0835 0.4089 C.2 1 TYR111111111 0.5551 28 CA -3.6751 -2.7808 -0.9534 C.3 1 TYR111111111 -0.0091 29 CB 3.3600 -1.6414 -0.8204 C.3 4 PHE444444444 -0.3245 30 CA 0.5849 -2.7178 2.6042 C.3 3 GLY333333333 -0.1549 31 CB -5.1587 -2.7397 -1.3726 C.3 1 TYR111111111 -0.2847 32 C 1.9323 -2.6246 1.8755 C.2 3 GLY333333333 0.5664 33 CG 4.6990 -1.8385 -1.4580 C.ar 4 PHE444444444 -0.0033 34 CG -5.5960 -1.3289 -1.6023 C.ar 1 TYR111111111 -0.0862 35 CD1 5.3192 -0.7924 -2.1414 C.ar 4 PHE444444444 -0.1623 36 CD2 5.3247 -3.0847 -1.3864 C.ar 4 PHE444444444 -0.1606 37 CD1 -6.2269 -0.6099 -0.5799 C.ar 1 TYR111111111 -0.0915 38 CD2 -5.3642 -0.7226 -2.8374 C.ar 1 TYR111111111 -0.0962 39 CE1 6.5626 -0.9885 -2.7403 C.ar 4 PHE444444444 -0.1361 40 CE2 6.5640 -3.2809 -1.9894 C.ar 4 PHE444444444 -0.1391 41 CZ 7.1887 -2.2312 -2.6608 C.ar 4 PHE444444444 -0.1528 42 CE1 -6.6026 0.7120 -0.7728 C.ar 1 TYR111111111 -0.2454 43 CE2 -5.7241 0.6040 -3.0551 C.ar 1 TYR111111111 -0.3039 44 CZ -6.3353 1.3031 -2.0140 C.ar 1 TYR111111111 0.2857 45 H -3.2508 -0.4661 2.3788 H 2 UNK222222222 0.2063 46 H 3.8701 2.9293 0.6868 H 5 UNK555555555 0.2135 47 H -0.8646 1.5616 3.2912 H 2 UNK222222222 0.1836 48 H -2.5829 1.5962 3.5811 H 2 UNK222222222 0.1727 49 H -1.8165 2.9494 2.7417 H 2 UNK222222222 0.1583 50 H -4.1938 1.7437 1.4718 H 2 UNK222222222 0.1648 51 H -3.5750 1.3633 -0.1277 H 2 UNK222222222 0.1633 52 H -3.1532 2.8932 0.6414 H 2 UNK222222222 0.1662 53 H 1.1178 5.3382 1.4863 H 5 UNK555555555 0.1647 54 H 2.8570 5.1335 1.3069 H 5 UNK555555555 0.1697 55 H 1.8511 5.2493 -0.1229 H 5 UNK555555555 0.1714 56 H 0.8321 3.2395 2.9301 H 5 UNK555555555 0.1606 57 H 1.6338 1.7329 2.4679 H 5 UNK555555555 0.1702 58 H 2.5856 3.1378 2.9231 H 5 UNK555555555 0.1693 59 H -2.2540 -0.6540 -0.4134 H 2 UNK222222222 0.3282 60 H 2.0575 0.7649 -0.3728 H 5 UNK555555555 0.3308 61 HA 4.3305 -1.7178 1.1420 H 4 PHE444444444 0.2011 62 HA -3.0598 -2.2592 -1.7326 H 1 TYR111111111 0.1281 63 HB1 2.7316 -0.9588 -1.4239 H 4 PHE444444444 0.1580 64 HB2 2.8002 -2.6051 -0.8113 H 4 PHE444444444 0.1758 65 H -0.7545 -2.4044 0.9922 H 3 GLY333333333 0.3176 66 HA1 0.6932 -2.2939 3.6391 H 3 GLY333333333 0.2036 67 HA2 0.3161 -3.7927 2.7356 H 3 GLY333333333 0.1707 68 H 1.5672 -0.6336 1.4146 H 4 PHE444444444 0.3289 69 HB1 -5.7661 -3.2404 -0.5830 H 1 TYR111111111 0.1880 70 HB2 -5.3037 -3.3647 -2.2769 H 1 TYR111111111 0.1581 71 H1 -3.1142 -4.6619 -1.6432 H 1 TYR111111111 0.2604 72 H2 -2.4627 -4.2838 -0.1774 H 1 TYR111111111 0.2584 73 H 3.6412 4.5610 -2.3458 H 5 UNK555555555 0.3583 74 HD1 4.8351 0.1834 -2.2098 H 4 PHE444444444 0.1559 75 HD2 4.8409 -3.9036 -0.8542 H 4 PHE444444444 0.1603 76 HD1 -6.4230 -1.0981 0.3783 H 1 TYR111111111 0.1704 77 HD2 -4.8968 -1.2893 -3.6413 H 1 TYR111111111 0.1504 78 HE1 7.0456 -0.1704 -3.2700 H 4 PHE444444444 0.1473 79 HE2 7.0451 -4.2548 -1.9331 H 4 PHE444444444 0.1475 80 HZ 8.1643 -2.3819 -3.1167 H 4 PHE444444444 0.1458 81 HE1 -7.0972 1.2880 0.0047 H 1 TYR111111111 0.1771 82 HE2 -5.5387 1.0793 -4.0121 H 1 TYR111111111 0.1608 83 HH -6.5454 2.9529 -3.0446 H 1 TYR111111111 0.3280 @BOND 1 1 2 1 2 1 15 1 3 2 16 1 4 3 23 2 5 4 26 1 6 4 73 1 7 5 25 2 8 6 26 2 9 7 27 2 10 8 32 2 11 9 44 1 12 9 83 1 13 10 17 1 14 10 27 am 15 10 59 1 16 11 18 1 17 11 25 am 18 11 60 1 19 12 23 am 20 12 30 1 21 12 65 1 22 13 24 1 23 13 32 am 24 13 68 1 25 14 28 1 26 14 71 1 27 14 72 1 28 15 17 1 29 15 19 1 30 15 20 1 31 16 18 1 32 16 21 1 33 16 22 1 34 17 23 1 35 17 45 1 36 18 26 1 37 18 46 1 38 19 47 1 39 19 48 1 40 19 49 1 41 20 50 1 42 20 51 1 43 20 52 1 44 21 53 1 45 21 54 1 46 21 55 1 47 22 56 1 48 22 57 1 49 22 58 1 50 24 25 1 51 24 29 1 52 24 61 1 53 27 28 1 54 28 31 1 55 28 62 1 56 29 33 1 57 29 63 1 58 29 64 1 59 30 32 1 60 30 66 1 61 30 67 1 62 31 34 1 63 31 69 1 64 31 70 1 65 33 35 ar 66 33 36 ar 67 34 37 ar 68 34 38 ar 69 35 39 ar 70 35 74 1 71 36 40 ar 72 36 75 1 73 37 42 ar 74 37 76 1 75 38 43 ar 76 38 77 1 77 39 41 ar 78 39 78 1 79 40 41 ar 80 40 79 1 81 41 80 1 82 42 44 ar 83 42 81 1 84 43 44 ar 85 43 82 1