9964407
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    2.5921   -2.3222    0.2833 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    1.4805   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.3061    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    1.0508   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.0222   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.7400   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -1.3978   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.8170    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    0.4122    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.8053   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7564   -1.3705    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.7125    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.6009   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    1.2082    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    2.0015   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.1081   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    0.3018   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.6423   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.2218   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -2.1032   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -1.7841   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.7790   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    1.9583    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2714    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.3055   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.9543   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -2.3899    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.7967    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -0.9426    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.6079   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.3953   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.3476   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -3.1751   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9964407

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
89
220
764
730
33
559
48
471
58
173
828
2
713
400
619
5
233
57
181
9
528
678
646
114
331
694
34
420
43
683
62
387
517
42
26
566
7
309
139
593
97
384
418
155
115
738
481
4
490
601
414
720
361
796
3
652
15
398
685
20
434
184
6
455
213
769
827
372
23
125
84
109
27
399
501
281
46
8
189
266
644
80
608
767
267
250
668
17
816
567
382
44
510
227
56
138
253
809
32
154
40
457
170
135
708
659
681
11
110
378
100
52
199
826
584
65
90
54
67
124
76
588
850
394
102
222
260
243
815
94
96
461

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.23
12 0.66
2 -0.43
3 -0.57
33 0.18
8 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 3 acceptor
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00980B7700000059

>  <PUBCHEM_MMFF94_ENERGY>
10.8564

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
13296908 3 18411976975232266845
14251710 61 18261961842295635139
14252887 29 17632296761695446342
17834074 16 18411135840099435967
18186145 218 10809618178028941133
19107657 162 18335977662163060899
19107657 46 18411134719049772311
19766037 51 18261124001481815627
20281407 28 18342738494342328029
20442098 301 18201710795257806151
20645477 70 17988349425700473653
20711983 138 18342731871924750745
20767249 462 9151168736130725311
22485316 2 18411131403208341229
23382010 3 16154002342699869252
23402539 116 16950280681391475284
23557571 272 17749653121879567988
305870 269 11383843648994847525
449060 23 18335136505571393153
568465 68 17130408117660941742
94968 8 18413671318186949382

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.64
7.38
2.07
1.37
4.29
0.6
0
3.62
-0.54
-0.12
0.27
-0.36
0.18
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.212

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
