644
  -OEChem-05251313143D

 42 44  0     1  0  0  0  0  0999 V2000
    3.4342    0.6428   -1.2432 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    0.7527    0.5021 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.9650   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.3588    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.8966   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    1.1737   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.4191   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.8428   -2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883   -0.1238   -1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    1.8098    1.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    1.2505   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437   -0.6916    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.5604   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    1.4303    0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -1.4766   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    1.5779    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    3.2435    1.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.3996    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4353   -2.2902    1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600   -1.8996    0.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3633   -1.0536    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.2124    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    0.2690    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.6102   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -0.2944   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.3637   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    2.0570    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.6789    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -2.6077    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.7488   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -1.2626    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.3792    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -1.8816    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.3038    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -4.1285    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -2.4398   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    1.8509    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    3.7978    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    3.6016    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.3612   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    1.7077    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    1.0342   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  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 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  1  0  0  0  0
  7 40  1  0  0  0  0
  9 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 37  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 27  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
100
137
203
29
430
141
463
76
181
174
425
128
363
246
63
60
1
62
64
274
81
497
25
490
192
58
31
283
418
442
15
164
183
129
434
188
130
361
180
22
197
33
61
117
87
11
4
185
108
392
133
105
501
2
39
300
45
19
193
80
288
153
72
450
345
195
239
421
6
484
35
493
96
461
312
468
307
5
212
364
53
162
84
165
3
55
139
353
206
405
371
46
221
92
474
14
90
37
386
227
298
451
13
21
261
505
456
293
424
196
179
399
28
444
318
50
313
148
24
228
23
88
154
395
42
147
481
40
56
7
224
219
412
462
68
143
368
370
149
170
57
411
204
341
93
236
398
173

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 0.05
14 -0.53
15 -0.57
16 -0.66
17 -0.85
18 0.54
19 0.28
2 1.51
20 0.28
22 0.28
23 -0.07
24 0.04
25 0.14
26 0.87
27 0.55
3 -0.56
35 0.4
36 0.15
37 0.4
38 0.4
39 0.4
4 -0.68
40 0.5
41 0.5
42 0.5
5 -0.55
6 -0.54
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 16 donor
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 15 24 cation
4 2 10 11 12 anion
5 13 15 23 24 25 rings
5 3 18 19 20 21 rings
6 14 16 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000028400000064

> <PUBCHEM_MMFF94_ENERGY>
9.8325

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13190341262072951941
10692045 39 18261103025283860666
10906281 52 18260844708685854908
11315621 136 11382955277811623485
12236239 1 18410851028065161039
12516196 113 11239997862710834950
12633257 1 17603870043900265092
13631057 29 18189333632363234155
13914758 101 18202565047790600858
14251764 30 10953725695878860024
14251764 38 18198903806782011800
14341114 176 12179846099839670246
14739800 52 18271509936651346448
15183329 4 18202845452861408672
15238133 3 18260835925504452740
15348495 7 14057011549896888716
20511986 3 18338784637928838893
21033650 10 18057911107105909424
21315763 76 18187077356581275013
21403212 168 17458611316392001098
21424621 283 18411138026195397048
21641784 216 14117531960346156626
22950370 63 9079121068257980186
23559900 14 17346305025809850409
23569917 315 18186524310396086467
2838139 119 18201995525983328776
34797466 226 17131836485991281620
4098825 35 16128110956973570073
46194498 28 16558458785867289817
474 4 18041002838615656879
5104073 3 18187652349596614283
5283173 99 18060140942478039664
543368 44 18342737404138105017
57724786 102 17023476342999721036
633830 44 18261685770076890999
9981440 41 18409732884590135458

> <PUBCHEM_SHAPE_MULTIPOLES>
479.75
15.58
2.68
1.57
9.14
0.22
0.18
-10.56
0.89
-1.29
-1.24
1
-0.23
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.159

> <PUBCHEM_SHAPE_VOLUME>
275.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$