95136
 OpenBabel05082101313D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.0595    1.0955    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -1.2646    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.5420   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -0.3083   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -0.2094    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.1306    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.6725   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.7887   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.3840    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.2889    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -1.3827    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.9146   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    1.2878    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -1.3561   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.5961   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -2.5727   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.1115    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.6398   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -2.0621    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.2134    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    1.6169   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    0.6924   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.4716   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.3184    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -0.4647   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.4762   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    2.7806   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    3.4307    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    2.5857   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -2.6753   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -3.4825   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.5009   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95136

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
5
4
9
6
3
10
16
8
18
20
19
13
12
14
17
11
15
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.56
13 0.28
14 0.28
18 0.15
19 0.15
2 -0.56
20 0.15
3 -0.36
4 -0.36
5 -0.14
6 0.7
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 3 4 7 9 12 rings
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000173A000000005

>  <PUBCHEM_MMFF94_ENERGY>
37.8887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.639

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336257981735897714
11543360 7 17845382214069445892
12138202 97 18060139808532508551
12173636 292 18114473352202955619
12202030 40 15984824895091235855
12500047 106 18059850632273305954
12932764 1 18201725097314103706
13538477 17 18343012268458280449
14115302 16 17987509317096513818
14897335 6 18334296422694961633
15279307 12 18339922619478614203
15342168 16 17168726213499728909
15669948 3 18342453751185499531
15775835 57 18334583416546424361
15852999 172 17417529095122663743
15906896 17 18411138031081584635
16752209 62 18059275639817493847
16945 1 18192995048220459426
18186145 218 17385444336760072154
19868273 293 18272087171644868465
20645476 183 18341047420174307967
20871999 31 17988641943117106279
21524375 3 18265895757598176737
22112679 90 18191281854285082370
22620623 9 17489011756696775135
23402539 116 18335703858425345276
23402655 69 18408327670464950084
23557571 272 17631438115748835088
23559900 14 17632576025180919442
23598291 2 18263067851824152283
25 1 17894636920199274896
2748010 2 17536893430712617202
298252 57 18340768118466626915
34934 24 18335700499133432160
53748568 43 18409448085260686138
603831 33 18266451177846219550
633830 44 17967544471391290534
69090 78 18339079289949596457
74978 22 18131627889611795713
7615 1 18189314866590217354
7832392 63 18335421235938219832
8030462 33 18335974376096601499
88987 49 18130770261973216883
90525 40 18342458119214998207

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.97
2.36
1.22
0.9
0.17
0.15
-2.79
1.65
-2.9
0.8
-0.18
0.57
-1.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
638.982

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
