14389221
  -OEChem-09042101373D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.1283    0.2418    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    3.4096   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    4.1195    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -2.5140    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -2.6311    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.9666   -0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.3002   -1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.9084    0.9671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.8445    0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2887    1.9521   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.5942   -0.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1875    0.7568   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.2322    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.8333   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    3.2287    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.7647    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.3257   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.8042    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.3394    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.4298   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -1.4367   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.4428    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    2.8497   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.0957   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.8998   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.9531   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.3687   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -1.5496    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    1.6135    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -0.3303   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.1392   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    0.6062   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.3326    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.2818   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    4.3153   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -4.6419    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -4.0318    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -2.3476    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14389221

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
89
42
160
180
165
119
480
284
102
44
172
96
477
81
34
154
155
281
39
52
123
373
347
167
21
411
279
20
254
235
286
17
263
502
383
24
33
174
330
220
29
236
173
76
493
14
26
387
16
339
221
128
166
64
161
432
9
215
108
90
46
11
72
18
114
36
1
478
394
69
275
310
467
377
93
149
435
49
77
213
70
351
229
47
48
22
320
50
3
122
524
65
27
243
115
340
175
112
2
7
341
53
28
63
43
209
19
443
189
505
135
428
8
533
31
245
451
179
197
145
25
196
257
146

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.14
11 0.33
12 -0.14
13 0.57
14 0.06
15 0.66
16 -0.15
17 -0.15
18 0.57
19 -0.15
2 -0.65
20 -0.15
21 0.08
26 0.37
29 0.15
3 -0.57
30 0.15
31 0.36
32 0.36
33 0.15
34 0.15
35 0.5
36 0.37
37 0.37
38 0.45
4 -0.53
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 15 anion
6 12 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00DB8FE500000004

> <PUBCHEM_MMFF94_ENERGY>
41.5304

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131347480219380622
114674 6 17613156686106472058
12363563 72 18412548733857722270
12506688 2 18266179611374638180
12553582 1 18340785796124930948
12633257 1 17845382046333580744
12788726 201 18341338781696502077
13140716 1 18411427223507884130
13533116 47 17979642557036163243
138480 1 15600048150950681154
14251705 54 18194123155540291634
14863182 85 16603514844281497927
14866123 147 18051694339307755827
15422964 175 18339635771423755300
15927050 60 17189253795116617213
16752209 62 18190172391249853013
17859628 97 17256531820857117642
20600515 1 18409448085382324212
20645477 70 17618775195441496375
23184049 29 18411142424437262108
23557571 272 18271239435532653000
23559900 14 18410282641004974296
23728640 28 18120942698063189456
3027735 51 18123743154580054935
314173 41 18265905837358659319
43471831 8 17330281567326866009
58807428 26 17765733329502320097
6433294 58 17760650669203989899
81228 2 18200605678634814285
9709674 26 18270960133703581046

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
7.38
4.66
1.09
2.89
1.7
-0.06
-6.6
0
-2.41
1.36
-0.06
-0.04
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.273

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$