5463781
 OpenBabel05082101313D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.8503   -0.4970    0.9409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    2.4842    1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.0160   -2.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -2.0220    1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -3.5328   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.4756   -0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.8094   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.7233    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    2.1343    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.0501    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    2.0965   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.5432   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    1.7690   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5369   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.2852   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.7685    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.2718   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.7824    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.0839   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4206    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -2.5410   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -2.2857   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -0.3269   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.1776    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.1961    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -2.9679    2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -3.1724   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    2.5203   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    3.8998   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    3.8107    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    2.3856    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    2.4654    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    1.0431    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9612    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    2.3284    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    2.6092   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.2056    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -1.0815   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.1881   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    0.7122    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -2.8727   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.6174   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.2834    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -2.6287    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -3.9509    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.0533    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.8007   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -2.4149   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -4.0654   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463781

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
14
13
10
19
15
4
12
5
16
17
18
8
6
2
9
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.62
12 -0.06
13 -0.14
14 0.03
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.56
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.36
6 -0.66
7 0.3
8 0.3
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 16 17 18 21 22 rings
6 15 19 20 23 24 25 rings
6 2 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00535EE500000003

>  <PUBCHEM_MMFF94_ENERGY>
106.7057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17844554178729195532
12160290 23 18265638548732689565
12422481 6 18124631697746580987
12788726 201 18267027343609040134
13004483 165 18056191607894765207
13052359 8 18411413982244724805
13134695 92 17764866188679647895
13140716 1 18411131455571284252
133893 2 17183884888317572517
13583140 156 16950841393598993916
13681431 1 17686054302816819148
13965767 371 17413634693525377755
14251757 17 13540735787817653434
14866123 147 18261948553466796754
15295992 7 17489296461383650528
15420108 30 18122340182317665201
1813 80 18196378245710317790
20600515 1 17318981186300881344
21202864 24 18409732820323458708
22224240 67 18269837515242215617
22956985 138 17102565043003613539
23419403 2 16485831696693785435
23559900 14 16372398402377351438
244849 19 16701202797212710220
24893989 43 14655523050876994840
25147074 1 18187935027549347964
3027735 51 18261376845911606386
35225 105 18266721537573928969
394222 165 17331645004847806797
469060 322 17821998818033706901
5080951 261 18195215933212897822
5104073 3 18269251562176401232
550186 7 15649299906770606613
59755656 520 18268983185948213532
6438718 38 18410299107387152922
81228 2 18334287703905861524

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.06
9.34
4.2
2.13
17.51
1.01
-0.5
0.93
-2.82
-7.79
-0.2
-0.95
0.31
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1121.953

>  <PUBCHEM_SHAPE_VOLUME>
297.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
