68221370
  -OEChem-04262406293D

 34 36  0     0  0  0  0  0  0999 V2000
    0.3561    1.6004    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.9021   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.5933    0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -2.1030    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -1.7635    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3281    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    0.5314    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5312    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.8082   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    1.2324   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.5171   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.1342    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    1.0858   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.2128    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -1.1127   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    1.5814   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.7441   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.6029   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -2.8275   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.5054    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -1.5257   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -2.6291    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    0.1899    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -1.5031    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -1.6785   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    2.2941    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314    1.0292   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    0.5430   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    2.1362   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.9863    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -2.1659   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    2.6301   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.5059   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    0.8898   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  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 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68221370

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
4
9
2
7
8
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.18
12 -0.14
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.05
25 0.15
26 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.26
5 0.3
6 -0.24
7 0.71
8 0.44
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
5 2 6 9 10 11 rings
6 12 14 15 16 17 18 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0410F9BA00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5331

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749376036981640149
11046707 91 13614525151403206917
11132069 177 11458419150218669843
11543360 7 18343297080835622111
11796584 16 13973699281891056476
12251169 10 8646764508687171089
12670546 177 18201721768746169284
12707595 3 16486964107628480747
12730499 353 18187933841979943035
12788726 201 17130433376569683017
12892183 10 8502361235474383271
13103583 49 9799418849005913405
13583140 156 16878511249219980224
13675066 3 13117997799259283506
14252887 29 7925642102702969312
14576447 43 17704068521022272270
15163728 17 17169295726648488238
15209294 21 14129338533158002790
15210252 30 18186800257765457756
15239191 94 13183020713523350397
16752209 62 16630238105174735151
17780758 139 9078846147042563686
1813 80 13038912169783072272
18186145 218 18202568405573915624
193927 3 15123515842870215949
19784866 170 11458411423736054130
19862831 5 17846776300023400891
200 152 17847066571056197560
20261772 1 11025805305380895088
20361792 2 15051719916078965753
20645477 70 18339652144082148354
20671657 53 16988839484266583929
20681677 274 9871160866301048261
20871999 31 18131351912419784597
21065199 12 8430316852971953679
21637258 2 14692572087628329252
21713013 43 17703213127283496343
221357 26 18273208712471441013
22182313 1 17912360136989991066
22393880 68 18201994438955436037
22646028 28 14548732924210332389
23114952 82 18192430775206179391
231179 274 17167578280526493964
23184049 59 10953457448994849288
23379529 103 16628833113507935127
23402539 116 18040712572020343428
23402655 69 18412827953971282125
23493267 7 17822299019510647856
23557571 272 17531822362536300675
23559900 14 18339920390781270234
25 1 18336268959408354283
26918003 58 9943533989742351879
2748010 2 17766838707722697378
2838139 119 17676205810138262052
3082319 5 18342171138126799475
3472631 163 16950276309046157687
4028521 119 18040428867960868021
474 4 17603870000750164341
5924683 9 11242263973909600993
633830 44 17894910664140128003
7970288 3 15195280971521573789
83771 10 11887955445199909674

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.68
1.8
1.28
1.32
0.31
-0.11
-3.25
5.37
0.13
0.04
-0.5
-0.19
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.383

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$