441701
  -OEChem-05062408553D

 31 33  0     0  0  0  0  0  0999 V2000
    0.3744   -0.6027   -0.1292 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.3777    2.1105    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -2.5844   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -2.1742    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -0.0703   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.8011    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.4516   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.4612    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.3178   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.9619    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    1.8314    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.9097    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.5882   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.8721    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.3742   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -1.4764   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.2293   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0069    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.2395   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.0491   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.9359    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    2.6867    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -2.5564   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.6936    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    2.3037   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -0.1465    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    2.0626   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    1.9792    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -2.3241   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -2.7895    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -0.9568    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
441701

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.87
10 -0.18
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.53
6 0.03
7 0.92
8 0.85
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
200

> <PUBCHEM_CONFORMER_ID>
0006BD6500000001

> <PUBCHEM_MMFF94_ENERGY>
58.0998

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410283722957392605
11405975 8 18337954489179679713
11471102 20 18413105074162449372
11552529 35 17701541946834941187
12032990 46 18411421683131583740
12107183 9 17767413378800105697
12236239 1 17275103942529061093
12596602 18 15985093145863791215
13134695 92 17917983988495101176
13167823 11 18411416202590056631
13533116 47 18202844352932861097
13675066 3 18341044189863068112
13955234 65 18272365404380389088
14341114 176 18409736166408749049
14386348 63 18408041823126889009
14866123 147 17549828776384951384
15196674 1 18410575088989707729
15352361 1 18410856538212536311
15536298 74 18413106160736284840
15788980 27 18131627868242259325
15961568 22 17313669364524416964
17844677 252 18411143506531923117
1813 80 17022903458254395293
18186145 218 17822286855820445020
19141452 34 18411702114969467623
193927 3 17988092084350792222
200 152 17989202655756498057
20645477 70 18342738486079428294
21033650 10 16733829657958232916
21065198 57 18410011018181807949
21065201 7 17894907417060261361
21250096 35 18272369758749207024
21267235 1 18341619178973752118
21279426 13 18265610983712023525
221357 26 18410005512434888605
221490 88 18336552710622688642
2215653 11 18410285900911097341
22393880 68 18113893810690675419
23402539 116 17604419799492781917
23557571 272 17676481735495038621
23559900 14 18408880715912459344
239999 70 18411983551223030766
26918003 58 18412260623124663321
2871803 45 18261391118118994706
3004659 81 18187646860770710494
335352 9 18267304222997215509
33824 294 18411416228955595658
3421961 26 18341611486951049602
3545911 37 18409167726996610485
4073 2 18186805819673454083
4214541 1 18409448047006926621
465052 167 18201723946205145006
4921388 177 16515980241192434923
5104073 3 18412544292840342393
5281201 14 18260831479590861124
5283173 99 18189892028859933637
542803 24 17060624408200746153
77779 3 18409730659864952197
9709674 26 18261959660188628227

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.68
2.24
0.68
5.05
0.28
0
3.36
-0.36
-1.6
0.11
0.16
0
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.321

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$