16654696
  -OEChem-04252416513D

 40 42  0     1  0  0  0  0  0999 V2000
    3.7731    0.3378   -0.8160 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4975   -2.0886    0.8727 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9348    1.9215   -1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    3.9216    1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6394    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.5475   -0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.6461    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.8772   -0.1866 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.3664   -2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -2.3593    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -3.1193   -0.2342 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7255   -1.8956    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.0127   -0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -0.1601    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.7990   -0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -2.9672   -0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -3.1928    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.5068    1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2838    1.9760    0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8897    2.1724   -0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3812    2.1962   -0.7477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3935    1.2918   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.3003   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    1.0441    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.0100    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -2.3943   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.1461   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.0690    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.9070    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    3.0049   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.2438   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.4935   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    0.2379   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    4.2052    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.2758    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    1.9692    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -2.6380   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -4.1966    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -2.7678    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -2.6726    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
 10 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16654696

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
361
353
147
433
118
131
494
237
65
136
372
12
151
362
32
352
11
6
363
44
287
180
292
79
82
479
426
428
31
186
40
235
290
204
66
14
406
215
427
63
8
113
412
163
370
67
93
52
124
206
84
97
13
225
314
430
230
226
263
60
33
10
159
429
119
86
388
182
154
471
404
440
30
457
495
391
332
162
90
169
7
248
50
505
99
2
85
271
20
285
126
96
80
234
150
112
157
101
24
39
240
59
421
103
295
104
3
69
53
246
115
400
27
441
49
4
91
365
23
57
5
345
37
274
152
356
116
442
499
485

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.44
10 -0.77
11 -0.95
12 -0.95
13 0.05
14 -0.57
15 -0.57
16 -0.62
17 -0.9
18 0.28
19 0.28
2 1.44
20 0.54
21 0.28
22 0.28
23 0.11
24 0.04
25 0.23
26 0.41
27 0.47
3 -0.56
34 0.4
35 0.4
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.68
40 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.95
9 -0.95

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 17 cation
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 13 14 24 cation
3 13 15 23 cation
3 15 16 27 cation
4 2 10 11 12 anion
5 13 14 23 24 25 rings
5 3 18 19 20 21 rings
6 15 16 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00FE216800000001

> <PUBCHEM_MMFF94_ENERGY>
31.6347

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.093

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 17762335116832980227
11578080 2 18042943480865928668
11796584 16 18412270527593976989
12422481 6 17904788603996117849
12553582 1 18343016705096239191
12633257 1 18202289069612315577
12788726 201 18201446813472330712
13140716 1 18412260640869171299
13631057 29 18411425046523707956
14081887 123 18270949203101704400
14787075 74 18196094571958479116
14790565 3 17981051817162589241
14931854 50 18188776170539085286
15537594 2 18261410947782507694
17138139 8 18190752023362641494
1813 80 17750502065257849757
20291156 8 18407759239811278254
20775530 9 18337105773688397759
21033648 29 16487260962741023787
23559900 14 18059024886683855396
392239 28 18270675489384404344
463206 1 18260553341851043250
6823239 73 18130525041380091150

> <PUBCHEM_SHAPE_MULTIPOLES>
479.75
9.28
4.42
1.4
3.27
0.36
-0.08
6.44
-0.44
-1.19
-1.23
1.57
-0.19
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.203

> <PUBCHEM_SHAPE_VOLUME>
275.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$