132326917
  -OEChem-06192423313D

 34 35  0     0  0  0  0  0  0999 V2000
    4.1633    0.2433    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.2303    1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.4421   -0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.4452    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -2.5100   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -1.8616   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -1.1811   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.1476   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -0.0755   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -1.0563    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.1190   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    0.5035    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.1394    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.2265   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.9324    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.4976    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    2.8275    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.4683    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -1.8797    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.9278   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -3.2216    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.4035   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -1.9934    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    0.7929   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.9173   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -1.8997    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.9792   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.1843   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.2541   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    1.7356   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4020    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    2.2996    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    3.8821    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    2.5529    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  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
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326917

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.62
13 0.08
14 -0.15
15 -0.14
16 0.28
17 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
33 0.15
34 0.15
5 0.14
6 0.3
7 -0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
6 7 9 10 11 13 14 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E3260500000003

> <PUBCHEM_MMFF94_ENERGY>
53.0444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17970912154836543298
11132069 177 18259979405497833638
11370993 70 18337387137101350001
12251169 10 18259987101746775630
12382932 28 18408321068672655690
12390115 104 18342470248318933440
12491281 212 18261679254669115722
12670546 177 9006777644336271626
12892183 10 18040721341926629425
13140716 1 17902517317340647739
14123255 52 18340767035634104289
14178342 30 18334294301171203266
15209294 21 18412258433066103032
15309172 13 18187077360591236238
15775835 57 18131352990340635473
16945 1 18334302001715158303
200 152 18195229242984719911
20157964 124 18048028572548420317
20388580 30 8717667607095142569
20510252 161 18342177829327319619
20871999 31 10591760953139738737
21524375 3 18272371975242527567
21713013 43 11167642249841031153
21731228 192 18411143515211216771
2306618 200 17896583145922108311
23402539 116 18056753454537905615
23559900 14 18131355177291248894
2748010 2 17825936032097809950
305870 269 18337391517841189795
568465 68 14490189410145695168
5939293 188 16899334539182405317
6992083 37 17968094269595669604
7364860 26 17909834236743000383

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.95
2.79
1.01
4.52
0.22
0.14
-4.88
-2.53
-1.97
-0.41
-0.14
-0.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.836

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
