5920
  -OEChem-06042102323D

 35 36  0     1  0  0  0  0  0999 V2000
    0.3791   -0.6950   -3.2651 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.5718    2.5158 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    3.2966    1.0804 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.8219   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1893   -0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.8808   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    2.2728    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    0.6531    1.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.8290    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    0.5999    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3229   -1.0942    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5848    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.8416   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.5809   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.0869   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.8299    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    1.5995   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.7883   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4281    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -0.9944   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4703    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0479   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.2803    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -1.0399   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.5630    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.9322    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7717    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -0.4592   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.0296    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.2950    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.6259    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -1.9533   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.1163   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    2.8424   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.9447    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5920

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.08
17 0.66
18 0.08
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 -0.15
23 0.08
27 0.15
28 0.15
29 0.36
3 -0.08
30 0.36
31 0.15
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.17
5 -0.65
6 -0.57
7 -0.53
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000172000000001

> <PUBCHEM_MMFF94_ENERGY>
66.6692

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17749393624809380926
11552529 35 17244986287598891530
11595378 159 17095234796338566813
12539773 59 14530477010704502257
12596602 18 15647346272271748485
12633257 1 17532924112005483456
12892183 10 17749393616224727555
13103583 49 14490481859201950285
13140716 1 16589738831205930867
13402501 40 18409729556058928761
13544653 18 11025797595893376203
13583140 156 18341622533185480839
13878862 14 17390199578684911413
13965767 371 17313653854805971155
14178342 30 17313116267093947371
14466204 15 18410002231158885696
14739800 52 18261660481314343913
15163728 17 17559979704029666229
15209294 21 18040155093723544127
15238133 3 18334857251773263144
15295992 7 18335988674380268890
15475509 84 17393591498340581240
17980427 26 18335967710819541886
193927 3 8214141884477216497
19930381 70 16540721743444751722
20511986 3 17345739902956515698
20723712 36 16950575367002117830
20739085 24 16733551485695425458
20832881 197 18117560635405605138
21033648 29 17967253074839763317
21475661 188 18409162233744105296
21860390 5 18130515153890595956
23227448 37 18342174513876181207
23419403 2 15377083346358220342
23559900 14 18200319801527966214
2838139 119 18201716223922609109
3524813 1 18336543824594316197
392239 28 18115318898604719275
469060 322 16038016270362566866
5081480 168 16626901014038221605
5895379 119 17626381221127956736
633830 44 18334851736518530798
6442390 28 17894918425098825690
7288768 16 17901372713141368712
81228 2 16810098669662863778

> <PUBCHEM_SHAPE_MULTIPOLES>
480.68
9.82
3.26
2.29
3.63
1.75
1.3
7.46
-1.55
-1.06
-1.75
0.18
-1.35
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.671

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
