446954
  -OEChem-10101914363D

 47 48  0     1  0  0  0  0  0999 V2000
   -3.8188   -0.5531   -0.2812 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    3.4141    1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    3.4517   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -3.5241    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -3.6223   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -2.2288    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    3.1620    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.7078   -0.8024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.6730   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -2.9914    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.2338    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.4245    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0975   -0.6386   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3073   -1.6463   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3283    2.0029   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    1.5361    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    2.8576    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -3.0186   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.9658    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.9473   -0.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1103   -0.5754   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.1037   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -0.0343    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.3667   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.2288    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.9292   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    1.0199    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.9536   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.1833   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.3503    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    1.7401   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    3.0837   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    1.8128   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    1.2835    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    2.6017    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    0.9797    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.5271   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -2.2309   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    4.3549    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -4.4070    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -3.0072   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -2.7918    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.3239   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -0.5622    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.9022   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.6618    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    3.4995   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 37  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446954

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.46
10 -0.99
11 0.23
12 0.33
13 0.5
14 0.36
17 0.66
18 0.66
19 0.57
2 -0.65
20 0.47
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
29 0.36
3 -0.57
37 0.37
39 0.5
4 -0.65
40 0.5
41 0.36
42 0.36
43 0.15
44 0.15
45 0.15
46 0.15
47 0.45
5 -0.57
6 -0.57
7 -0.53
8 -0.9
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 11 15 16 hydrophobe
3 2 3 17 anion
3 4 5 18 anion
5 1 8 11 12 13 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006D1EA00000001

> <PUBCHEM_MMFF94_ENERGY>
64.068

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18409168801414161819
10498660 4 18339080505377758180
10670039 82 18191593162922503620
10871710 139 18122347036510352814
12156800 1 13412682570680476665
12173636 292 18269267980971326927
12788726 201 17831032582040890980
12978246 48 18336826394808818928
13122387 1 16393242488080865484
13140716 1 18267021854488114873
13583140 156 17242163544591568171
13965767 371 17822278064502477364
14081887 123 18340479058203222116
14123250 116 18411421695736845810
14787075 74 18412259515925310871
14790565 3 18198347247987892121
14840074 17 18337969908803920825
20715895 44 17829310412030657781
21524375 3 18122906421899881407
21623110 236 18412825768471504761
21864079 5 18197491818707300237
22749437 52 18337100164635117684
23227448 37 18412262878072346485
23557571 272 18269846478680232878
23559900 14 18270114591950817214
350125 39 18193842535224662540
469060 322 18047206411820863747
474 4 18040999522906218070
5048184 11 18408606946233951324
6287921 2 18124605188712427221
7808743 9 18338799021985471952
9981440 41 18263637541182466602

> <PUBCHEM_SHAPE_MULTIPOLES>
488.76
9.7
4.83
1.29
4.1
0.93
-0.11
-6.09
0.05
-1.36
-0.41
0.02
-0.17
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.366

> <PUBCHEM_SHAPE_VOLUME>
281

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$