11530200
  -OEChem-03252319293D

 37 40  0     1  0  0  0  0  0999 V2000
    1.5497   -0.7545    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    2.3709    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -3.3731    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    0.1526    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    1.9398   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.9993    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.0490   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.2343    0.2487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0110   -0.7270   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.4142   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.6815    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.7480    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.2371    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.3538    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.7709   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    1.6870    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    1.4597    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.7161    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.8877   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2831    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -3.4186   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    2.4941   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.1435    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.1735   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.3487   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -0.3111    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1941   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -1.4700   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    2.7321    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -3.3337   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -4.4743   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    3.4278   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    3.1612   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -2.8077    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    0.5649    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -1.4754    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    0.1740   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 36  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 25  2  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11530200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
6
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.17
10 -0.14
11 0.03
12 -0.01
13 0.49
14 0.08
15 -0.15
16 -0.18
17 0.03
18 0.08
19 0.66
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.5
36 0.45
37 0.45
4 -0.65
5 -0.57
6 -0.53
7 -0.53
8 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 anion
3 4 5 19 anion
6 10 11 14 15 18 21 rings
6 17 20 22 23 24 25 rings
6 8 9 10 11 12 13 rings
7 1 11 12 14 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
225

> <PUBCHEM_CONFORMER_ID>
00AFEFD800000003

> <PUBCHEM_MMFF94_ENERGY>
83.6435

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617376182395720163
10616163 171 18197501929503667334
10967382 1 18340202990421733498
1100329 8 18341327898212074041
12173636 292 18122618615766440615
12236239 1 18408604764253395256
12592029 89 18410016515887679155
12788726 201 17905037410961146122
12838862 33 18339060658234130672
13140716 1 18267293403726534194
13583140 156 17676777547151379729
13836976 161 18407760335065050429
138480 1 17834677093414182719
14790565 3 18411989069839697041
15196674 1 18410291445022870603
1601671 61 18335979779191826941
16752209 62 18198051680505623011
16945 1 18341882026381914003
18681886 176 18410849980035320344
19591789 44 18196653110848345611
20739085 24 18051985714110016515
20775438 99 15972959184853981847
2334 1 17907006631827585954
23366157 5 18047198440572759571
23402539 116 18272649094980137884
23558518 356 17684086160160847512
23559900 14 18124023538793392907
2748010 2 15382733770825016634
3060560 45 18408604730109584004
3178227 256 18268444580433850857
335352 9 18410573990121749550
3380486 145 16678106816937574610
34934 24 18335979878709356352
350125 39 18338516473414513415
352729 6 18341620351188607099
3759504 43 18187649153808571011
4340502 62 17458069257481267747
474 4 18335139773756519531
6138700 20 18266465313364332070
7832392 63 18265330788878120908
8272917 22 18338799988384456733
90525 40 18412547634324787342
9709674 26 17982739863905530212

> <PUBCHEM_SHAPE_MULTIPOLES>
473.4
9.08
3.6
0.88
1.04
2.62
-0.03
-5.75
-1.26
-0.14
-0.35
0
-0.02
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.923

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$