89
  -OEChem-04262405393D

 28 28  0     1  0  0  0  0  0999 V2000
    0.7286    0.7343   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.5041    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.7767    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.5458    1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.5171    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.9932   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.1844   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.5327   -0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4558   -0.2172   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.4100   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.6763   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -1.7017   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.4619    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.6212    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.9161    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.8343    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -1.5398    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.0409   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.1748   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.5626   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.8462    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -1.0814    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.9256    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.0087    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    2.7977   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.1532   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    2.3048    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.5176    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.09
11 0.1
12 -0.15
13 0.08
14 0.66
15 -0.15
16 -0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
25 0.4
26 0.4
27 0.45
28 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.9
7 0.06
8 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0000005900000001

> <PUBCHEM_MMFF94_ENERGY>
49.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342457032208165288
11132069 177 18410006654468616033
12119455 92 17489020457883733191
122479 349 18201440238256662753
12251169 10 18408599232662299230
12382932 28 18409733980022267635
12500047 106 18338234864824266279
12507560 40 18343021107722657962
12633257 1 18340484448392427874
12932764 1 17168135733027304014
13296908 3 18410013255712244990
13705890 14 11746932101296634734
14289901 80 18341612688940655282
14866123 147 16255619924841695446
15219456 202 18273496775431987970
15653759 3 18412544297436002290
15775835 57 17274815909047599248
16945 1 18041000605380369207
17804303 29 18338526226889785918
17834072 14 18262787579828194351
18175812 5 18342740706224033990
18186145 218 18059303058513683999
19049666 15 18055638304601421014
20361792 2 16226044509157150630
20510252 161 18342464750812905825
20528008 55 18341890784062732599
20645476 183 13183024029380911053
21065199 12 18412825810962027650
21501925 9 18188494704315455639
22169311 14 18342175535941390386
23388829 49 17906446976140240407
23402539 116 18341889689468766039
23557571 272 18129955579955444615
23559900 14 18412545375578373110
2748010 2 17611193654729886991
5104073 3 18410296912548043698
69090 78 18342453716984263759
84936 182 16967995754650716373
90316 7 17967247581534692933
9882013 296 18115865372689052388

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.06
1.92
1.01
1.56
0.07
0.12
0.34
1.86
-0.5
0.01
0.55
0.17
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.283

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$