250096
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.7414    0.7132   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -0.0784    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5656   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.4501   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    1.1265    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -0.8070   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.1665    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.2420    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.3043    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.6291   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.0733    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.3515    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.9942   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -1.3377   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.3464   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.7601   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    2.1986    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -1.2686   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.7370    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.7011   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.7134    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.0839    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.8234    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    2.0934   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.7888   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -1.7015   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -0.4894   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -2.1340    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
250096

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.14
13 -0.29
14 0.14
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.12
8 0.71
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 3 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0003D0F00000001C

>  <PUBCHEM_MMFF94_ENERGY>
42.67

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11527668531799364483
11769659 78 18412261735821996607
11806522 49 18338231678101002839
12251169 10 18272365403884438478
13296908 3 18410013204198751487
13583140 156 17346021304037736361
13675066 3 18114755845435231057
13705890 14 18114179782640368431
14251717 144 18334574672051064398
14252887 29 18333735714856711762
14289901 80 18202565098501734843
15207287 21 17822007627291257882
15501101 241 18407478856099366620
15848700 24 17821723940342780812
16945 1 16515407352220557304
177051 138 18343586243566597623
17834072 14 18187916292273832775
18186145 218 18340210691377008543
200 152 18341323475012892175
20201158 50 18040155110813515314
20279233 1 16732982054551360873
20281475 54 18262241019274853998
20361792 2 17022911128907658645
20645477 70 17822571715437301615
20711985 327 18113903762056028076
21501925 9 18409165536615770719
22485316 2 18334009462960364367
23402539 116 18040707048449599612
23557571 272 17274558571882323601
23559900 14 17702389450828862966
276578 36 14261354648111037780
3286 77 18341324557065166720
42 15 18413110554561610307
5374978 207 18060703913974537795
57812782 119 18040995158924013699
581208 293 18334295387860803790
69090 78 18335979848117194523
76465 3 17968926492946090018
81228 2 17459753614173341332
81539 233 16300094509091938156
9709674 26 18341901796248707415

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.85
1.59
0.96
4.18
0.13
-0.02
2.4
1.29
0.09
-0.13
-0.07
-0.17
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.791

>  <PUBCHEM_SHAPE_VOLUME>
158.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
