6433750
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.8131    1.1467   -0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.5266    0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4516    0.6489   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.0060   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    1.3239    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -0.9146    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.1650    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.3738   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -1.9108   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.2358    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.2004   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    1.7094   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.1932   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9926    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    2.3850    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.2911    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.1539    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.0189    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.9173    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -1.5835    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.0277   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.2134   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.9005   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -1.7568   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.0902    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.2929    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.0478   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6433750

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.3
17 0.15
2 0.42
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.28
6 -0.29
7 0.14
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 7 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00622BD60000002B

>  <PUBCHEM_MMFF94_ENERGY>
41.5601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894631457122245525
11031198 65 18340774831157709756
12346645 6 18409730672823577486
12932764 1 17988637519390527165
13380535 76 18261394506959071474
14251717 144 18341328907809398591
14252887 29 17603876615073808881
14325111 11 18260548935493964173
15775835 57 18272933859859267783
16945 1 18201707470763117196
170605 34 17386009528327868892
18186145 218 18187363191054934775
20201158 50 18336268950918958018
20559304 39 17917991642083942480
20645477 70 18410008798058626351
20653091 64 18337672993081508392
20708731 107 18412547583080780438
20871998 22 17984704420327424974
212847 35 18271247123645588225
23235685 24 18187642561007261412
23402655 69 18411134719429398677
3248919 1 18187076295702863477
5084963 1 18334575698674627813
522135 26 18341896268846667911
581208 293 18334006211886522575
7364860 26 18201998828818200650

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.93
1.49
0.97
6.96
0.36
0.14
0.01
-0.39
-1.48
0.09
-0.39
-0.18
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.902

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
