@MOLECULE kelatorphan 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.5502 0.1622 2.1513 O.2 1 UNL11111111 -0.5242 2 O 3.5969 -0.6817 0.6586 O.2 1 UNL11111111 -0.4500 3 O -0.9173 2.6216 -1.3959 O.3 1 UNL11111111 -0.5691 4 OXT -0.5045 4.4732 -0.2287 O.2 1 UNL11111111 -0.4912 5 O 4.2395 -1.2492 -1.8260 O.3 1 UNL11111111 -0.2905 6 N 0.4147 0.9861 0.0465 N.am 1 UNL11111111 -0.5987 7 N 3.0189 -1.6987 -1.3051 N.am 1 UNL11111111 -0.4189 8 C 0.4051 -1.4462 0.3527 C.3 1 UNL11111111 -0.1640 9 C -0.8204 -2.1698 0.9356 C.3 1 UNL11111111 -0.2878 10 C 1.7060 -2.1671 0.7283 C.3 1 UNL11111111 -0.3678 11 C 0.4622 -0.0446 0.9600 C.2 0 ACE0 0.5826 12 C -2.0920 -1.6436 0.3365 C.ar 1 UNL1 -0.0009 13 CA 0.5196 2.3729 0.4912 C.3 1 UNL1 0.0609 14 C 2.8947 -1.4798 0.0905 C.2 1 UNL1 0.5293 15 C -2.7866 -0.6077 0.9667 C.ar 1 UNL1 -0.1639 16 C -2.6010 -2.2050 -0.8356 C.ar 1 UNL1 -0.1777 17 CB 1.9673 2.8698 0.4061 C.3 1 UNL1 -0.4692 18 C -3.9945 -0.1559 0.4410 C.ar 1 UNL1 -0.1340 19 C -3.8115 -1.7545 -1.3575 C.ar 1 UNL1 -0.1426 20 C -0.3376 3.2925 -0.3684 C.2 1 UNL1 0.6040 21 C -4.5137 -0.7354 -0.7157 C.ar 1 UNL1 -0.1556 22 H 0.3049 -1.4089 -0.7602 H 1 UNL1 0.1647 23 H -0.7388 -3.2624 0.7620 H 1 UNL1 0.1542 24 H -0.8328 -2.0515 2.0432 H 1 UNL1 0.1766 25 H 1.6580 -3.2362 0.4529 H 1 UNL1 0.1644 26 H 1.8400 -2.1435 1.8392 H 1 UNL1 0.2042 27 H 0.3404 0.8215 -0.9467 H 1 UNL1 0.3290 28 HA 0.1539 2.4487 1.5614 H 1 UNL1 0.1988 29 H -2.3818 -0.1526 1.8716 H 1 UNL1 0.1650 30 H -2.0583 -3.0012 -1.3398 H 1 UNL1 0.1481 31 HB1 2.0524 3.9173 0.7218 H 1 UNL1 0.1690 32 HB2 2.6147 2.2708 1.0680 H 1 UNL1 0.1835 33 HB3 2.3794 2.7828 -0.6057 H 1 UNL1 0.1556 34 H -4.5376 0.6473 0.9373 H 1 UNL1 0.1526 35 H -4.2125 -2.2023 -2.2649 H 1 UNL1 0.1473 36 H -5.4653 -0.3932 -1.1168 H 1 UNL1 0.1495 37 H 2.8931 -2.6209 -1.6954 H 1 UNL1 0.3004 38 H -1.4679 3.1904 -1.9877 H 1 UNL1 0.3605 39 H 4.1331 -0.2473 -1.8537 H 1 UNL1 0.3056 @BOND 1 35 19 1 2 38 3 1 3 5 39 1 4 5 7 1 5 37 7 1 6 3 20 1 7 19 16 ar 8 19 21 ar 9 30 16 1 10 7 14 am 11 36 21 1 12 27 6 1 13 16 12 ar 14 22 8 1 15 21 18 ar 16 33 17 1 17 20 4 2 18 20 13 1 19 6 13 1 20 6 11 am 21 14 2 2 22 14 10 1 23 12 15 ar 24 12 9 1 25 8 10 1 26 8 11 1 27 8 9 1 28 18 34 1 29 18 15 ar 30 17 13 1 31 17 31 1 32 17 32 1 33 13 28 1 34 25 10 1 35 10 26 1 36 23 9 1 37 11 1 2 38 15 29 1 39 9 24 1