@MOLECULE FDBD01688 27 24 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca 10.6916 -3.1147 1.4274 Ca 1 UNK 0.0000 2 C 6.1136 -1.9852 0.1894 C.3 1 UNK 0.0000 3 C1 7.5772 -2.3769 -0.1095 C.3 1 UNK 0.0000 4 C2 8.0090 -1.7238 -1.4409 C.3 1 UNK 0.0000 5 C3 5.9534 -0.5540 0.6247 C.2 1 UNK 0.0000 6 O 6.7109 0.3231 0.1283 O.co2 1 UNK -0.5000 7 O1 5.0665 -0.3035 1.4834 O.co2 1 UNK -0.5000 8 C4 7.6661 -3.8765 -0.2197 C.2 1 UNK 0.0000 9 O2 6.8247 -4.4697 -0.9475 O.co2 1 UNK -0.5000 10 O3 8.5663 -4.4761 0.4280 O.co2 1 UNK -0.5000 11 C5 9.3711 -2.1447 -1.9219 C.2 1 UNK 0.0000 12 O4 10.2233 -2.5424 -1.0828 O.co2 1 UNK -0.5000 13 O5 9.5899 -2.0876 -3.1611 O.co2 1 UNK -0.5000 14 O6 8.4153 -1.9066 0.9523 O.3 1 UNK 0.0000 15 N 13.6685 -4.2240 0.5113 N.pl3 1 UNK 0.0000 16 C6 15.1057 -4.0837 0.7438 C.1 1 UNK 0.0000 17 N1 16.2415 -3.9716 0.9298 N.1 1 UNK 0.0000 18 C7 12.8436 -4.9328 1.4660 C.3 1 UNK 0.0000 19 H 5.7454 -2.6196 0.9684 H 1 UNK 0.0000 20 H1 5.5640 -2.1010 -0.7214 H 1 UNK 0.0000 21 H2 8.0136 -0.6621 -1.3078 H 1 UNK 0.0000 22 H3 7.3082 -2.0460 -2.1825 H 1 UNK 0.0000 23 H4 8.3492 -0.9407 1.0128 H 1 UNK 0.0000 24 H5 13.2614 -3.8354 -0.2965 H 1 UNK 0.0000 25 H6 13.4527 -5.2825 2.2732 H 1 UNK 0.0000 26 H7 12.3767 -5.7664 0.9843 H 1 UNK 0.0000 27 H8 12.0915 -4.2735 1.8463 H 1 UNK 0.0000 @BOND 1 2 3 1 2 2 5 1 3 3 4 1 4 3 8 1 5 3 14 1 6 4 11 1 7 5 6 ar 8 5 7 ar 9 8 9 ar 10 8 10 ar 11 11 12 ar 12 11 13 ar 13 15 16 1 14 15 18 1 15 16 17 3 16 2 19 1 17 2 20 1 18 4 21 1 19 4 22 1 20 14 23 1 21 15 24 1 22 18 25 1 23 18 26 1 24 18 27 1