7646
  -OEChem-10261500163D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.8607   -0.0845    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.9982   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.3813    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    1.7936    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.4062    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3261   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -0.6848   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.3016   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.8620   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.1111    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.2189   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.7541    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.4109    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.4295    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    2.3315    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    1.7791   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.3633    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.0688    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.4284    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -0.4739    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.3217   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.7750   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.5004   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.0198    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    2.1263   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.3829    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.6890    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
8
25
4
10
15
14
18
13
20
16
3
23
6
12
21
11
2
26
5
17
22
19
9
7
28
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
6 0.66
7 0.42
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001DDE00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4738

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18270968916690336818
10799339 124 18262515892575639808
11543360 7 11743544492854375009
12251169 10 18259988192647486695
12932764 1 18060134353681345339
13296908 3 15647047162085136286
13675066 3 18340768156657277490
14144814 61 18333168362261059980
14252887 29 16298383557197936992
15653759 3 15719387317620882397
15775835 57 18273778254666632344
18186145 218 17967250871257705450
19050596 39 18408605893945533435
19107657 162 13334743431131413921
200 152 18040709312404065631
20233049 118 17918270939955644864
20279233 1 15864064377782329019
20281407 28 15213017133116650786
20432913 95 16370725924183047689
20645477 56 17346601889232233415
20645477 70 17532067467529917106
20671657 53 11602826817294297727
20767249 442 17418092096367674873
20871999 31 11455878145189033817
21119208 17 10663824065688136225
21501925 9 14562530716875374118
22485316 2 13190336889674905552
22646028 28 11097852999324059304
23048698 100 18260550021651328177
23402539 116 18409441514767754111
23557571 272 15769493243846730167
26918003 58 17530961393175736649
3268164 11 16916490537180722413
4028521 119 14907910314815515771
42 15 17748829596381090977
5374978 207 18334021592496725681
93112 12 11024105430386892683

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.53
1.34
1.08
2.94
0.4
0.09
1.07
-2.66
0.03
-0.05
0.19
-0.17
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.541

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
