4117237
  -OEChem-05122405593D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.0753    1.8886    2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    2.3042   -2.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.5988    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    1.4804    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    3.3720    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -2.2687   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251   -2.1808   -0.9803 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7247   -2.4474    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    2.5845    1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.7898   -1.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -2.4070   -0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   -0.3886   -0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -2.0701    0.0516 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.2189   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.7395   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -0.3978    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.3912   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    2.0843    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.3101   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.8953    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.3215    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.5133   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.8071    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    2.9363    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.7232   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.0734   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.3670    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.5001   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.0274   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    2.2307   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.2859    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.1992   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -0.6809    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.7480    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    3.1052   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -3.4011   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.1099   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.1641   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.6778    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 34  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 23 33  1  0  0  0  0
 26 28  2  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  2   7  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4117237

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.49
11 -0.49
12 -0.49
13 0.91
14 0.14
15 0.12
16 0.12
17 -0.14
18 0.57
19 0.57
2 -0.57
20 0.57
21 0.57
22 -0.15
23 -0.15
24 0.69
25 0.69
26 -0.15
27 -0.15
28 0.13
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.37
36 0.37
37 0.37
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 15 anion
1 16 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 donor
6 11 12 16 20 21 25 rings
6 17 22 23 26 27 28 rings
6 9 10 15 18 19 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15

> <PUBCHEM_CONFORMER_ID>
003ED2F500000001

> <PUBCHEM_MMFF94_ENERGY>
104.296

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16181896592288617204
10863032 1 18270970175089621297
1100329 8 18270409278399671169
11578080 2 17822555162485871516
11582403 64 15072860423398576700
11680986 33 18118125994455449035
11963148 33 17547560943871028015
12156800 1 17318688488532415193
12422481 6 18048567560398983432
12553582 1 18188208710685327979
12788726 201 18044948874458572810
13140716 1 18339656594000057265
13149001 5 18048565189144558020
133893 2 18118142452564398753
14142880 1 17766840533073605856
14181834 199 18339087098026041525
14787075 74 18260553320987986646
14910302 57 17841160944128464478
14955137 171 18122374327144073635
1601671 61 17975140842741115361
16945 1 18127987316713126689
17980427 23 18060701667479911885
1813 80 18409737226738391014
20028762 73 15965426503817586774
20510252 161 17975698294840556658
20600515 1 18199756842620015716
20691752 17 17749384897361995385
20905425 154 18126860510362599237
21421861 104 18127996245997751249
21452121 71 18335148578571241052
22182313 1 17896578726654046413
23366157 5 18261961872091530220
23402539 116 18268427945223925910
23419403 2 18127661938190780832
23557571 272 17984992496858520462
23559900 14 18343014510373440139
3178227 256 18194421996051099145
4409770 3 17755852022486825300
5895379 119 16699805331235401305
59755656 215 18122626325470100645
7364860 26 18269558419228376827
7471813 234 18200867474208278151
81228 2 18196108654465022722

> <PUBCHEM_SHAPE_MULTIPOLES>
504.37
7.39
4.06
1.54
0.36
1.95
0.3
-7.66
0.55
-2.03
-0.03
-0.23
0.74
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.679

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$