5310655
  -OEChem-05032419413D

 29 30  0     0  0  0  0  0  0999 V2000
    6.7288    0.3130   -0.8662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.4532    0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.0341    0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.0941    0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.1736    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.3297    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.9969   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.1935    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -0.0164   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.8952    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.1477   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -1.0428    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.1278   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.9433    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.1541   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2305   -1.1519   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866   -0.0280   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.0593    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.8029   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -2.1110    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.7581    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    2.0634   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.8454    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.8929   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    1.8544    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.0304   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -2.0243   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545   -0.0040   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    1.9602    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
28
66
43
61
70
50
63
53
2
27
54
16
52
68
48
44
32
71
3
75
25
51
15
67
22
64
26
55
19
13
72
23
74
4
47
5
29
49
73
37
56
6
30
10
59
24
57
40
62
9
69
14
58
31
17
7
46
8
45
38
18
41
11
39
42
12
60
34
33
21
20
36
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 0.18
14 -0.05
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
4 -0.62
5 0.09
6 0.47
7 -0.15
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 4 9 15 16 17 18 rings
6 5 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
005108BF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4453

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409448089666332309
106641 1 8502364529672003852
10693767 8 18268435634212898894
10968037 39 18342739624266665589
11089746 13 12468642763297909078
11128504 68 18334011709217808109
11287383 113 17385729114334362697
11315181 36 17346883364420044961
11646440 116 14851892426289137045
12107183 9 17617939132516907769
12236239 1 18412826867576476356
12507557 5 11458425726478524215
12516196 113 16773793705723871425
12714333 28 17458344143302899436
12916748 109 13767924594041434919
13288520 33 17917991694457038613
13533116 47 18187358784703683618
13668630 136 17775010093752004086
13685833 64 15841549704393184511
14123256 10 18409167727059615204
1420 363 15841554076300548620
14251752 14 18339919325475905965
14386348 63 16128657457254936965
14528608 73 18408040736315605372
14576447 43 18341894087156327282
15183329 4 18410854348095720085
15188451 53 13901608789258274749
15501527 24 18411985775662434776
17834072 33 18412542124193034917
17844677 252 15051735295887458619
1813 80 13542476392102711448
18222031 100 16630803317969461681
18681886 176 18201996664339306480
19489759 90 15267346206707045667
200 152 18412827979915055424
20281389 69 12468355765088162726
20645477 56 15213019370958116587
20645477 70 18115024104771282714
21054139 6 18412821417231933526
21267235 1 18201438121497220743
220451 1 18343586222381885579
2297311 6 17632860828556843849
23035841 295 18060139825385472767
23402539 116 18342175561827186852
23402655 69 18334015003827028234
23536379 177 18408322168252926745
23557571 272 16845300380165151320
23559900 14 18059848519165442064
239999 70 17132112464126998592
2767999 5 13840262598168025727
2838139 119 16950562207522886468
2916195 48 14345797170835629549
29717793 49 18272095981123913908
300161 21 18335133193861275793
3004659 81 18413670206075061262
314173 85 15769779056888174609
33382 64 15625955201092492654
351380 3 17846776325719527319
3545911 37 17313107461961869610
42 15 11095884873615653489
4214541 1 18343580720898135433
4325135 7 18409730655485530732
542803 24 18113616776978881873
59755656 215 17489877007749466742
59755656 520 17531243984733837282
7495541 125 17703784847090786976

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
16.37
1.35
0.93
2.2
0.11
-0.02
0.07
-5.69
0.27
0.05
-0.23
0
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.675

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$