86298
 OpenBabel05082101313D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.5850   -4.9062    0.3404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    1.5670    1.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.1194   -2.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -1.3402   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    1.1659    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    1.7237   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    1.7202   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.2098    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    0.9901    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.4596    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.4093   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.3663   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    1.4245   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.5747   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.9425   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.4917   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.8278    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -0.2959   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -1.2100    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.8612   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.9618    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    2.0234    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.4428    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -3.0941   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -3.3849    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -2.1453    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    1.5714   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    1.2618   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    2.7700   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    3.2762    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.1170    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485    1.0764    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -0.0767    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4003    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.8942    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    2.3822   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.4791   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.6734    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.4929    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -1.6453   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    3.0030    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.6572    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -3.8182   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.6164    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.5448    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.9298    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    2.5331   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.8137   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    1.6855   -0.0223 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  3  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>
86298

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
11
35
29
9
23
16
21
13
34
28
22
3
31
14
17
4
20
27
30
5
33
19
15
24
18
12
7
25
6
10
8
26
2

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001511A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
108.427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
11115154 58 17697010889867153759
11405975 8 18409441476244865298
11552529 35 18269838786214217194
11578080 2 17630311163696409000
12035758 1 18338522915274743954
12422481 6 18046662068551836411
12633257 1 18338506431786380034
12788726 201 18196072551207686035
13004483 165 17909263933811174227
13140716 1 18411411818055967594
13583140 156 16732968821826258924
13965767 371 17552124887740642587
14787075 74 17988923341011570857
14866123 147 18335696113787843435
15295992 7 17775559862187283768
20028762 73 18272082774052694719
20197701 30 18337387150276012361
21033648 144 18268695251631450796
21033648 29 18263062362914542124
21202864 24 18335988644326053293
21344244 78 17404307790190905707
22224240 67 18411141304015365257
244849 19 17200831918897584991
392239 28 18201736058951715529
404807 14 14039871001433546014
4340502 62 18269849644693615641
469060 322 16877933997062516071
474 4 18058168328280973697
5104073 3 18338782529838401416
59755656 520 18413389821656365357
81228 2 17971183966179003111

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.06
11.08
4.38
1.49
12.41
5.94
0.16
-5.42
-2.82
-4.45
-0.44
-1.55
-0.4
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1122.19

>  <PUBCHEM_SHAPE_VOLUME>
297.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
