83036
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
    1.1420   -0.3696    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.0076   -0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.3461    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    0.6282    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.3240    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    1.1628    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    0.8736   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.2142    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.8779   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -1.0290    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.2138   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.3494   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -0.6380    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -2.2051   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    0.7340    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    1.4081    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    2.3104    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    1.4420    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.3769    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.1167    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    1.6321   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.7702   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6721    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.7111    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -1.0049   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.9616    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.6362    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -1.6003    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    1.1952   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -0.4054   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.2523   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.3064   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.6217   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.1495   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -1.4886    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -0.9247    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.4712    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -2.2021    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9873   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.5008   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83036

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
7 0.28
8 0.28
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 10 11 hydrophobe
3 4 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001445C0000001F

>  <PUBCHEM_MMFF94_ENERGY>
32.1199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18272939327263315591
12119455 92 18186792565667972967
124424 183 16443063898371493669
12815109 37 7853575686311364560
12916748 109 18202286913570381392
13380535 76 18272653449966297046
14251718 22 16878231951554174808
14252887 29 11891332015407628160
14943859 89 16917349242402138487
14993402 34 18411419509952082436
15375358 24 8214145148563021921
17834072 33 16805613615270902870
18186145 218 18201712972611026636
19107657 47 18187641388375844016
200 152 18411130347405762325
20281407 28 10953456336292461853
20281475 54 11386365937105639864
20645477 56 18270958072193489120
20645477 70 17749385919685635322
20671657 1 18118132586951141476
20767249 13 10881399863198923577
21524375 3 18273215296070600319
22485316 2 11169911705732208144
23402539 116 17132111329554428180
23402655 69 17632298930147937705
23557571 272 15482398577233669601
23559900 14 16298938737349908546
265663 24 18186517713525584123
474229 33 18341051912794872279
522135 26 18187645791418571960
58051976 100 18188777274107977975
6333272 397 18413673525615419243
633830 44 18131355193495457997
69090 78 17203605999471698220
74978 22 18341049739482937012
81539 233 18114742638046902762

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.53
1.48
1.1
0.89
0.6
0.17
-1.36
-0.05
0.08
-0.14
-0.24
-0.06
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.04

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
