132317329
  -OEChem-06192423293D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.2304   -1.2443    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.5768   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -1.2810    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.1178   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.6880   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.2620   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.0431    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.7349    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.6251   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -1.6333    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.2167   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.1541    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -0.0613    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    0.8162   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    0.2871   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.6495   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -0.1342   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    1.7809    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.9094    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.7032    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.9072    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.7016   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.8919   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.9348   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.7818    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.43
12 -0.15
13 0.62
14 -0.14
15 -0.3
2 -0.36
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.62
5 -0.55
6 0.28
7 0.28
8 0.08
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 1 2 6 7 8 9 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
07E3009100000001

> <PUBCHEM_MMFF94_ENERGY>
48.1189

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260263040727296541
11132069 177 18408603647545781677
11401426 45 18410852174704994799
12236239 1 17749106708077191120
12346645 44 18409166571792689827
12390115 104 18057058925486388377
13214271 11 18412825802561867167
13380535 76 18410013229995370575
14123238 8 18260266360863291844
14325111 11 18410855438663881312
15196674 1 18410855425858360546
15219456 202 18130233665870662550
15375358 24 18343586256942064502
15536298 74 18341050714335278046
18186145 218 18339082592626291140
200 152 17418373605709366150
20279233 1 18131641092768388566
20300324 65 18202561804551910335
20510252 161 18271810085861295961
20645477 56 18410013238716920652
20645477 70 17560808671937126110
21267235 1 18337680796673360906
23402539 116 18343857831692019541
23402655 69 18271238331588797645
23463225 33 18335138661360002742
23559900 14 18343866594153238326
3545911 37 18411140229856484940
366044 4 18410292514491125163
4214541 1 18411138026374920136
474 4 17096936978368278716
4990 188 18060427898011991294
5104073 3 18410575054857031506
69090 78 18343579659439807174
77779 3 18411420609574304590
9709674 26 18411989074261102486

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
9.53
1.48
0.61
8.05
0.19
0
-1.74
0.12
-0.72
-0.04
-0.07
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.901

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
