61134
  -OEChem-10261505313D

 28 28  0     0  0  0  0  0  0999 V2000
    0.8701   -0.0001   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.0179    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -0.0059   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -0.0032   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.0053   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.0016   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    0.0229    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.2080   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.2080   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -1.2048    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.2112    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    0.0047    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.9019    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.8486    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.8710   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.8936   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.8926   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -0.8904   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -0.8934   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    0.8759   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    0.9177    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -0.8567    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    0.0296    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.1559   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1535   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -2.1440    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402    2.1529    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.0072    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61134

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.15
11 -0.15
12 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.28
5 0.42
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000EECE00000001

> <PUBCHEM_MMFF94_ENERGY>
19.654

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 15913317014244362440
114248 4 7997966869296884774
12251169 10 18408889541985726869
13214271 11 17989768895359540725
13675066 3 18060420214268012782
14123238 8 17603587435257831552
14251718 22 8142077672569801658
19050596 39 18260270767462859852
200 152 15213017158933875412
20279233 1 17846505824157294287
20432913 95 16732700528515006280
204376 136 16343703244461521766
20645464 45 17918000472979808239
20645476 183 11599719554500574781
20645477 56 17346595288047036044
20645477 70 12901816200232094056
20671657 53 13479138982040743150
20767249 213 16845570924375759497
20828058 44 18334294266895483994
20871999 31 9223231819542850995
21119208 17 10159697993058819210
21650355 55 18336831987172171113
22485316 2 16805318886072582916
23402539 116 18343297085663398151
23402655 69 11671793645402001826
23403322 49 13190336868195008800
42 15 18260548913992805862
449060 50 17632861927735954364
57265010 4 18410295813173480963

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
10.7
1.11
0.97
14.53
0
-0.04
0.05
4.02
-1.36
0.07
0.24
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.72

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
