6436993
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.0920   -0.3559    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.2776    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.1508    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.1053   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -0.0321    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.2996    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.2656   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.9758   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.1966    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.0808   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.6564   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.9511    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.9254   -0.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    1.9987    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.4586   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -1.8356    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.9537    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.0963    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    0.0111    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -0.2231   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.6467    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    2.0310   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -1.3388   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -2.2439   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -2.9059   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -3.1394    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -2.4546    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -1.7158    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.6651   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    3.3572   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.7312   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    3.0250    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    1.6607    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0901   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    2.9600    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.7248    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    2.1837    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -0.2983   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    0.2578    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -1.9514   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -2.0111    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -2.6107   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436993

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.15
11 0.14
12 -0.29
13 0.42
15 0.28
2 0.14
29 0.15
33 0.15
4 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006238810000000A

>  <PUBCHEM_MMFF94_ENERGY>
40.8655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339647862094531142
11132069 177 18340482373955222753
11458722 379 18261395503328330170
12555020 224 18337381669639689423
12633257 1 17845948384704844906
13024252 1 17822568425930072839
13551218 46 18338801091716804890
13862211 1 18411982494808775495
14251751 93 18190174594657486872
14420673 8 18121786024104861130
14866123 147 16903569871184671586
14965852 173 18410292510686534436
15042514 8 18410298047142361883
15196674 1 18410013260207496961
15442244 35 18410575072306048488
15536298 74 18411135866159182344
16945 1 17988373666954717213
17804303 29 18411143511106095108
17834074 16 18410576171748760202
1813 80 17240482511898811340
18186145 218 17531238500286628152
200 152 17846774113805932605
20510252 161 18413109467924867881
20645477 70 18272371992670349374
21267235 1 18408895035354601203
21501502 16 18341894146974802052
21524375 3 18267869380759089861
23402539 116 18201431463839041405
23559900 14 18411415137923567880
3286 77 17131824413149358033
335352 9 18338517430707047573
4214541 1 18410293575838618644
5104073 3 18412548729546866408
559249 180 18119242870889203690
58051976 100 18412827997274383214
59755656 215 18192150400120592837
69090 78 18272649056520357551
77779 3 18409451405697680332
8809292 202 18409171004372928104
9709674 26 18337674238627565154

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.49
2.61
0.86
9.18
0.25
-0.08
-2.03
0.58
-0.09
0.13
-0.3
-0.36
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.022

>  <PUBCHEM_SHAPE_VOLUME>
194.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
