92301
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.3588   -0.8750   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.2982    0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9345    0.5130    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.5999    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2743    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.3510    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.2197    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.1392   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.2206   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.6461    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    1.4819   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.0779    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.2343   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.0796    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    1.6361    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.2631   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    0.8929    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    2.2353    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -1.4709    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.8701   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.1880   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -1.6627   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.4570   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -2.1535    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -2.2711    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    1.7809   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    2.2450   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
92301

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
27
18
30
31
49
21
5
37
51
52
12
43
35
13
45
14
36
44
34
24
6
8
40
50
39
10
48
16
46
15
11
4
7
17
33
42
28
22
9
23
20
26
25
29
41
32
2
3
38
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.3
11 -0.3
15 0.15
2 0.42
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.29
5 -0.28
6 -0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0001688D0000001B

>  <PUBCHEM_MMFF94_ENERGY>
21.8263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18333447647205545152
11062470 55 17967816033214184273
12932764 1 17703779345147905787
13760787 19 18411700984844429519
14325111 11 18411418401655224387
14415576 193 18334298664936889428
14445660 50 18409736144865275961
14993402 34 17989488532410185348
15669948 3 18131060559066058479
15775835 57 18412546504774859713
170605 34 18334859433162819418
17834072 32 18194120712194997909
18186145 218 18040996211333477966
190213 19 18060421317715996056
19026448 5 18335415759896888187
19422 9 18412261727005410138
201361 129 18335421244712556546
20279233 1 15430031063337929275
20645477 70 18336260124766510859
20711983 171 18343581828466642557
21293036 1 17632300107253566592
23402539 116 18272928337032647492
23402655 69 18410855443033033036
3248919 1 18262223474111981683
449060 50 17968101927612067641
449060 62 18409172099537133328
4990 188 18131362907757589374
57812782 119 12607399983708372976

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.46
1.47
0.79
1.41
0.13
-0.08
-2.26
-0.19
-0.37
0.02
-0.05
0.1
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.65

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
