198512
 OpenBabel05082101313D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -1.3521    0.2048   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.0686   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.2735   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    1.2578    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8432   -1.0555    0.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3355   -0.2023    0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0039    2.5636   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.1511   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.4126   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    2.9025   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -3.5714   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.6689   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.8000   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.1551    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -3.8759   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -3.7553    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.0759   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.6003    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    1.2996    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -1.0775    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.2218    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    3.3829   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    2.5065   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.9767   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -2.0866   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -1.4064   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.4204   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    3.8246   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -4.2805   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.4557   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    0.9623    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.4367   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    2.2114   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.2468    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    3.5325    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    3.9072    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -3.4664    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -3.5481   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -4.9623   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -3.1499    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -4.8024    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -3.4948    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.5042    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    2.1113   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    2.7508   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.9036    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    1.2702    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -0.4124    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  8  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
198512

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
3
9
8
5
10
6
4
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 -0.56
4 0.56
5 0.56
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 10 13 14 hydrophobe
3 11 15 16 hydrophobe
3 12 17 18 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0003077000000002

>  <PUBCHEM_MMFF94_ENERGY>
40.3642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 8557942622184718393
11833330 49 9783203247092746860
12173636 292 9341022538575751368
12500047 106 9414204916198497717
12553582 1 9137491945848287359
12788726 201 9564501627322248813
13140716 1 9291690741602451966
13681431 1 9358712568090230614
138480 1 9178331088483778741
14022347 108 9569274607266866935
14508225 48 9352822449982857001
15042514 8 8986356388513297495
16752209 62 9992914169479380311
16945 1 9274586734652972525
17539 30 9493006879768208377
1813 80 10821622693473592387
18785283 64 8320397627697994748
19591789 44 8761750326296701911
20510252 161 8769340216424728828
20600515 1 11401454616920445870
20645476 183 8764841144062257137
20645477 70 10049499479373550266
20671657 53 9283570818615330795
21285901 2 10901542968018357667
21524375 3 9770835996132926428
2255824 54 9400418131101566858
22907989 373 8771025836469430600
23114952 82 10120147542222786472
23419403 2 8742135498766734723
23557571 272 8341488365179555337
23558518 356 9847673176487129007
23598291 2 10064120918128501033
257057 1 9569837470851339541
2748010 2 8328840742658293711
3057174 1 9263621309256958922
3071541 12 8895452031298465908
3084891 72 9191282193351737333
3091708 16 18410574006626287973
314173 41 8852066432491482903
352729 6 9193814415521087788
4175511 71 8634772148047966783
458136 41 7892274136497271668
532947 4 9112750683581394867
58779409 8 8909239932912229497
6025842 7 10052314190533443802
6138700 20 8823112950253571795
7164475 11 9564221221877089377
7364860 26 9256302942714357796
81228 2 9279080442743489023
84936 182 9547628362684291636

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.54
5.54
1.05
5.74
3.87
0.43
-3.87
0.78
-5.74
0.78
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
682.656

>  <PUBCHEM_SHAPE_VOLUME>
213.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
