7131070
  -OEChem-06202408573D

 39 40  0     0  0  0  0  0  0999 V2000
   -6.3947   -1.5892    0.9654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -0.5120    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.2223   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    0.7809    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    0.8918   -0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2097   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -0.2113   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -0.4878   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.8485    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.7846   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.5986   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.1557   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.1784   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.2457    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -1.2526   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.5932    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -0.8388   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.0747    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -1.5292    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.2468   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.6456    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    1.7742    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.8730   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.7444   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -1.7971   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2851    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.7902   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    2.1677   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.0380    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.5798    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.1245    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.4742   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -2.1551    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    1.4717    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    0.8204    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551   -1.6637   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.0224   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -2.0912    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -1.9580   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7131070

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
54
20
45
11
12
32
29
19
17
13
8
24
30
44
21
16
35
3
28
52
43
41
14
9
49
55
46
15
18
42
31
23
5
47
37
4
51
50
48
34
26
33
36
40
39
22
27
53
2
10
7
25
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.3
11 0.3
12 0.33
13 0.57
14 0.3
15 0.3
16 0.28
17 0.28
18 0.57
19 0.35
2 -0.56
3 -0.57
4 -0.57
5 -0.81
6 -0.66
7 -0.66
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
6 2 7 14 15 16 17 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
006CCFBE00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0565

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16415478268501224546
10378564 45 8213877976243826792
10670039 82 9439141856821942147
11089746 13 11527940132408611554
117890 112 13686304564846927579
11796584 16 17822006515184845939
12236239 1 17530685390108615372
12596602 18 17967809453477462832
12616971 3 16128647536260466612
12670543 26 11530472333599491243
13288520 33 18260267421461816245
13668630 136 16660645154532559091
13675066 3 18272369767560661773
13862211 1 17894347787111499579
14123256 34 18188219774853274907
1420 363 18413108363875211594
14251752 14 17167854267505613431
14251764 18 17917434259241579947
14251764 75 16412929725160588944
14252887 29 17917721183698437134
14341114 176 17775567542058079704
15048467 5 12823300091734751683
15183329 4 10665213844227860108
15188451 53 18113610205568344203
15348495 7 17917146208084753899
17349148 13 17603590711674430202
17834072 33 17167866361410845356
1813 80 17749392559214165940
18222031 100 17313103051410264876
18785283 64 18057595675965374032
19141452 34 17989203789396100391
193927 3 18041008348969072339
19784866 240 17022903449717045115
200 152 15791730784719195613
20281389 69 12607409871024139171
20645477 70 13840260352295853616
20871999 31 11674867884197941527
21033648 29 17703208638494390280
21150785 3 16950572103470427438
21267235 1 18410581673675810526
21637258 2 17458339780096272131
22289505 5 11314027976799419990
22646028 1 17458062672779366175
2297311 6 18341621382355363116
23402539 116 18040432183707106629
23402655 69 11458415852116290005
23557571 272 18340773619813941468
23559900 14 18335421304705260444
26918003 58 18060419101581495137
2767999 5 12247681552210696699
2838139 119 12247403345910008811
293599 30 10303818674740750959
29717793 49 15140673666161197594
300161 21 11312062028264607391
3004659 81 17748831838332972551
312425 54 17917440830341791147
3472631 163 10952041273670858186
34797466 226 18271538576179396660
351380 3 17676204680176552435
42 15 18409449176192701589
465052 167 17749116620587813099
4990 188 12107786302451844424
5104073 3 18129381501551855770
542803 24 14620793803692480810
559249 180 18040150717784703427
5924683 9 17346023602235955167
59682541 35 18339636850198954016
59682541 52 13768192922360785667
633830 44 13398334811895796224

> <PUBCHEM_SHAPE_MULTIPOLES>
360.33
14.59
1.58
1.18
2.8
0.21
-0.05
-6.55
-5.35
1.49
-0.03
-0.97
-0.07
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.87

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
