19063
  -OEChem-05052416563D

 31 31  0     0  0  0  0  0  0999 V2000
   -5.9361   -1.3263    0.2362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    1.1913   -0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.6328    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.2872   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.0868   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.9634    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -1.4701    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -0.7504    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.8068   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.4579   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    0.6005   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.2870   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.9025    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.8847   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.3048    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.5888    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -1.7233   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    0.6208   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -2.3672    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -0.7201    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.7451    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -0.4117   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -1.6845    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -0.0033    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.5695   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.6249   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.6993   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.5213   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.5981    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.5744   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    0.5449    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19063

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
31
22
27
38
18
52
55
40
3
48
35
43
37
28
57
5
26
23
33
14
2
8
54
42
50
32
12
47
11
20
53
34
17
29
45
39
51
19
13
30
9
15
46
10
56
16
24
21
36
25
7
41
44
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.34
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
18 0.36
2 -0.36
25 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.64
5 -0.42
6 0.27
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00004A7700000001

> <PUBCHEM_MMFF94_ENERGY>
29.7978

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10303815376211155361
100836 57 10519985971801561098
10354089 29 13183018527923203134
106641 1 17846211198687042434
12251169 10 17489591168679696869
12596602 18 18131913754324521762
13167823 11 18411138038937867282
13288520 33 18408324380466954909
13533116 47 18337674234174335825
13551218 46 18272091556675323879
13668630 136 18041000635113317946
13675066 3 16056884615190703252
14123260 362 8502370057294816167
1420 369 18335985281350985710
14252887 29 17988648450467332982
14341114 176 16056882416747572930
15048467 5 9439409016819925899
15375462 189 18411416181521077290
17862501 102 18272933834268902887
17870717 6 15285361708706702483
1813 80 18262531311903956396
19050596 39 17346599720305553541
19784866 240 18186525423297867951
200 152 18113616785605752733
20325693 3 13912325681543299481
20432913 95 18260551095688557802
20621476 21 16878525521644478531
20645477 56 14620795985641596181
20645477 70 17675924296485401654
20871999 31 14851602163629860309
21637258 2 18113613499581315851
22646028 1 18409730664033221516
23402539 116 18187083923106196300
23402655 69 11818985292734491613
23503953 91 16774078513827208149
23559900 14 15068911922186644125
23596394 208 15792004537645336810
351380 3 18409166602042291462
42 15 18202285805220873061
4259306 186 17313101925991884458
465052 167 18410298033624431438
4990 188 15068623773331693804
5104073 3 17845942952146293931
5374978 207 17346320440094112857
559249 180 18410291385658290935
573450 72 18202003209547770601
5924683 9 15697421334930699237

> <PUBCHEM_SHAPE_MULTIPOLES>
309.44
13.86
1.38
1.11
6.75
0.08
-0.07
7.29
-2
0.21
-0.26
-0.36
0.05
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.951

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$