106748
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.2826   -0.2602   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.1477    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    0.3692   -0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -1.0415   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -1.4214    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.3985   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.9705    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -0.2994    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    0.7194   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -2.6845   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.0457    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.0057    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.0618   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.3844    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.0922   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.7850   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.6451    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    2.3473    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.5889   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -0.5519    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.7122   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.7203   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -3.5074   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -2.5193   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -3.0090    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    2.8342    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    2.4906   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.6624    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.8905   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    0.8795   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    0.2507    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106748

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
24
42
37
46
12
34
2
38
40
8
45
26
32
15
18
19
43
25
16
14
9
22
27
3
36
20
33
23
21
17
31
28
47
4
41
35
30
13
6
7
44
11
29
10
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.66
13 0.06
2 -0.57
20 0.15
5 0.14
6 0.14
7 -0.28
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A0FC00000018

>  <PUBCHEM_MMFF94_ENERGY>
22.1593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334574676346012300
10465860 228 18341901761698727176
107287 299 18260274065965971172
10980938 120 18411980273498105244
11471102 20 18410006641541620116
11471102 22 18335420136431587570
12346645 44 18272933872707532080
12346645 6 18411135848726086084
13296908 3 17894911785263560367
14251717 144 18410288108139529047
14252887 29 18041006141540427241
15219456 202 18187072928243061277
15279307 12 18129937991716370598
15309172 13 18337390573011759652
15375358 24 17603860126794501741
15501101 241 18334013865344138500
15775835 57 18200592613212034821
161256 15 18335138635927705420
16945 1 18339631274919829686
18380122 1 17968086525811988772
19766037 51 17971493826315374967
201361 129 18273222992857944200
20201158 50 18040998427647320771
20279233 1 17530683216981692681
204376 136 18193274311421108472
20559304 39 17989203711738152504
20645477 70 18335972087243081735
20671657 1 18343587339173752246
20871998 22 18124874552145646310
21061003 4 18121786023476749887
21730867 7 18334858316065108006
23048698 100 18202566172475712601
23557571 272 16805879598316499268
2748010 2 17836062500146262870
276578 36 18342458192287256544
33824 294 18333729134935490475
449060 62 18412825810809027100
458136 41 18337122253836147412
528862 383 18409724067132337886
581208 293 18408880758782842159
6049 1 18041838385605788837
7364860 26 18341894069871073590
77492 1 17703784812831067247
81228 2 16971658223919264066
81539 233 18260546762066504228

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.68
2.07
0.92
6.57
0.86
0.12
-1.03
1.06
-2.99
-0.13
0.47
-0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.819

>  <PUBCHEM_SHAPE_VOLUME>
152.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
