9834711
 OpenBabel05082101313D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -0.6377   -0.1718   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -1.4616    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    1.3784    1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.7887    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7694   -0.0919   -0.6822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3709    0.4546    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.4617   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3424   -1.4932   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.1554    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    2.2702    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.6885    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    2.6301   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.5921   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -0.7767    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -0.8006   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4245    0.6040   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.6168   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.7010    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.3094   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.2737    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.3335    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.5240   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1498   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -1.9608    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.5408   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.3350    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.8831    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -3.6107   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.7253    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -2.6770    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    2.0425   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    3.6734   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    2.5960   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    2.1492   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.6766   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    2.3114    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.8266    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -0.3155    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    0.5473   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    1.1272   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.1721   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.6972   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -2.6428   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -1.4809    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.2438    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15  2  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9834711

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
14 0.28
15 0.28
16 0.28
2 -0.68
3 -0.68
44 0.4
45 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
009610D700000023

>  <PUBCHEM_MMFF94_ENERGY>
63.1518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18193836165983640196
116883 192 18339074865853895356
12251169 10 18343021120639286351
12553582 1 18336828567977913458
12696612 119 18341334482539376461
12716301 132 17760347908437536112
12932764 1 17703516617940805891
13132413 78 18342742905453180076
13140716 1 18341052912988892003
13583140 156 14188990251442607110
14790565 3 18266181819732438724
15442244 35 18341050722560942969
15501101 241 18131062745241088466
16945 1 18197214973599742159
17357779 13 18265309760301632413
17492 89 18341045332757606775
19784866 135 17902788566279795394
20339313 130 18411708702874085316
20559304 39 18269837686650023609
20645477 70 18117825810669833743
20671657 1 18198060481146443542
20871998 22 18409725145380067336
21130352 189 18410854317888628141
21501502 16 18412830217693431709
21524375 3 17482553392266219500
2255824 54 18339361984618034606
23419403 2 17556824015695848696
23463225 33 18413107264310784372
23557571 272 18126008157587412358
23598291 2 18129668624473831583
2748010 2 18197479750313298940
312423 11 18271817868895988943
4175511 71 18335991891026209293
54173680 148 17905885882124451910
6992083 37 18200883868193009121
7364860 26 18266742561470588180
74978 22 18408041831759242475
81228 2 17908155282397533642
8809292 202 18193556657932951078

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.31
2.98
1.07
3.07
1.02
-0.06
-3.1
-0.8
-1.57
0.36
0.28
-0.03
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.038

>  <PUBCHEM_SHAPE_VOLUME>
199.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
