65755
  -OEChem-05102423463D

 40 43  0     1  0  0  0  0  0999 V2000
   -0.0591   -0.6704    2.4756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.2616    0.3715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.8477   -0.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -1.3886   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -2.0602   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    0.1325   -2.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -0.8964   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4439   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.6789    1.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2508    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    0.7197    0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197    0.2942    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.1884   -1.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    1.3000   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538    0.6192   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.8996    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8007   -1.7886    0.6254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0722   -1.5350   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.0845   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.8438    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.8526    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -0.5206    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.9054   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -0.3235    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    0.8558    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    1.3656    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    2.1382   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.9181   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -2.9269    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.7388    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -1.7849    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.0239    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.1353    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.9026    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.0138   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.6110    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    1.7216    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -1.9850   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    2.6990   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017    2.3659   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  2  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65755

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
76
30
100
48
64
63
29
88
62
80
91
47
57
67
98
66
24
45
74
42
40
12
61
97
23
89
56
9
99
84
90
35
65
69
5
20
51
58
94
34
46
86
93
87
6
19
55
37
60
75
14
95
27
85
72
11
3
43
16
50
70
44
83
71
79
25
7
21
77
92
18
49
82
53
81
28
39
73
36
96
41
15
54
38
8
59
2
31
52
78
13
17
26
4
68
32
33
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.31
11 -0.42
12 -0.34
13 -0.34
15 -0.34
16 0.44
17 0.28
18 0.58
19 0.12
2 -0.29
20 -0.28
21 0.37
22 0.37
23 0.71
24 0.57
25 0.32
26 0.43
27 0.04
28 0.23
3 -0.08
33 0.37
38 0.5
39 0.15
4 -0.57
40 0.15
5 -0.65
6 -0.57
7 -0.57
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 12 acceptor
1 15 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 10 13 27 cation
3 5 6 23 anion
4 8 16 17 18 rings
5 10 11 13 14 27 rings
5 3 12 15 26 28 rings
6 1 8 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000100DB00000001

> <PUBCHEM_MMFF94_ENERGY>
56.6531

> <PUBCHEM_FEATURE_SELFOVERLAP>
67.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240483606561628768
10753850 27 9943807781133268184
11991303 11 17060328648463432047
12035758 1 15864075360520022663
12633257 1 16515408503408825670
12895836 83 18131062740972553287
12895837 130 18337676420249321173
13140716 1 15286224868189565659
13257819 37 17060617798493926519
13685833 64 9079114457991906466
13911987 19 17418374667310171395
14767858 380 16200150963431650827
14931854 50 16200436840364744105
15131766 46 18338230587374579404
15183329 4 15195567896489788239
15188451 53 10881397630053111692
15324884 4 15193849462827107678
15510800 12 8934721153673292280
15961568 22 18340487773188549913
16994733 274 18410287025770756697
17492 54 17203327789002753827
17980427 23 17458630072097997054
19784866 240 9727630631254100283
19841028 212 9799429810243500732
19958102 18 16128391371847810948
20105231 36 14045734955624006077
2026 5 10159696881201470517
20691028 202 18116436036879231780
21033648 29 17749403558868426354
21307412 95 14117516579804622557
21344244 181 13254786950070886261
21585482 111 18042402439651609861
22122407 14 18261684773818720656
22224240 67 17167580488450985899
23569943 247 12103582856946590125
23576562 1 16987699351508567881
24771293 8 17821450153938019317
2838139 119 18412258476084490752
3103668 31 16700033075913212015
34797466 226 18272092635460551439
5104073 3 15503200186016230673
5718773 13 10735886053958181852
57527585 21 17628052531186828437
59682541 35 17240490195922403273
59682541 52 17489035873096345846
9689198 14 18410296904095271237

> <PUBCHEM_SHAPE_MULTIPOLES>
524.45
20.64
2.53
1.84
2.33
1.12
-0.34
23
0.35
0.23
-0.17
-0.19
-0.98
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.184

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$