13314
  -OEChem-05082402233D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.2505    4.6772   -0.6862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -1.4788    2.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -2.6703   -2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -2.7745    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.5282    0.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.5535   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    0.7448   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.7004    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4848   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -1.5720   -1.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2696   -1.6995   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.5066   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    1.9776   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.9280    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.5385    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.1741   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    3.1493    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.9383    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.0768   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.9401    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -0.0788   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -0.5105    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -0.6745   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.0239   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.9654    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.0192    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.1022    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -1.5606    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    4.0725    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.2494   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -1.2735    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006    0.2528   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -3.4612   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.5127    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13314

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.59
11 0.57
12 0.09
13 -0.15
14 -0.15
15 0.3
16 0.18
17 -0.15
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
24 0.15
25 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
4 -0.57
5 -0.48
6 -0.7
7 0.09
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
6 12 18 19 20 21 22 rings
6 7 8 13 14 16 17 rings
7 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000340200000001

> <PUBCHEM_MMFF94_ENERGY>
84.0594

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17606964176852655417
108634 29 17834940984916025509
10906281 52 18408042896763731272
1100329 8 14730866342383198067
11578080 2 16553914392972870945
11582403 64 16167984896785035197
11640471 11 17559119984953134073
116883 192 18196369213067098453
12293681 25 16836840544348387014
12363563 72 18335421205789195811
12403259 327 17460012171378140305
12633257 1 17606666174625739937
12788726 201 17903097541641717662
13134695 92 18408314488951635053
13140716 1 18053094309620114048
13583140 156 17897432016407278323
13681431 1 18268171840492035989
13965767 371 17988909068518417154
14223421 5 17827929738815891043
14790565 3 18120094146039900732
14866123 147 16965751651439310467
14955137 171 18193849356150011544
15420108 30 17984968539066914152
16945 1 18339915008579884958
17357779 13 18128533752111100382
1813 80 17485962685729312742
19049666 15 18113610192947108313
20600515 1 17894906295989498548
20739085 24 18411706516609813328
21452121 99 17473551244235552758
21524375 3 17474959099797039205
21731228 192 17690570005635883321
21756936 100 16672189215171456316
22182313 1 17914596273680432950
23184049 59 18343011233307871433
23419403 2 17971442201082673948
23558518 356 17975681797760825268
23559900 14 17821731593990937198
2748010 2 17913194370236899478
3052486 1 17755020796255353357
3060560 45 18200317757133355604
31174 14 18189065355292808411
350125 39 17545886391539036901
35225 105 17325794490353800656
3729539 64 17758719824312880844
404807 78 17176044314747283109
4409770 3 16760034133735868454
474 4 18196935693852661641
484985 159 15296559998444322218
5283268 108 18338801104786089345
57527306 92 15831203450236774601
576247 118 18123219851206128590
5845 1 14318240467475348028
7364860 26 18270126832390800269
81228 2 17977392633194375221

> <PUBCHEM_SHAPE_MULTIPOLES>
434.79
5.81
4.16
1.69
6.24
4.66
-0.16
-1.54
-1.46
-3.87
1.06
-0.05
-1.29
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.293

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$