442347
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    0.2611   -1.2953   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.3513    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1653    1.0858   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6919   -0.1808    0.6936 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9946    2.0183    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.2644    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.9247    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.6353    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.4501   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.1668   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -1.4012    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.8893   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.4119    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -0.1535    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.8929   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -0.9980   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.8440    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    2.9952    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.2159   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.6868    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.3473    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -0.2289    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.8173    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.6660   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.7350    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.1999   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.8377   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.5539   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    2.1986   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.8073    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -2.2536    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.3268   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.4952   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6594    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -0.4948   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.9172    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -2.5780   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -2.2740   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -1.9793   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -1.4063    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -1.8049   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.2569   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
442347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
12 -0.29
13 -0.28
16 0.14
2 0.28
32 0.4
33 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 4 5 6 rings
7 2 3 7 8 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0006BFEB00000002

>  <PUBCHEM_MMFF94_ENERGY>
65.1693

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17987238824234900376
11132069 177 18335138635679908728
11769659 78 18201155472981659919
11806522 49 18410854395240172471
12011746 2 18413670209958689174
12032990 46 18271247127618444638
12423570 1 16086136920062901392
12716301 132 17679273343936175224
13571099 22 18262518220906674593
13571099 52 8430304740926847352
13581323 91 12679460876497481618
14115302 16 17385731325889468834
14181834 199 17896606286947455821
14251745 187 18408886217707530530
14993402 34 17167863071270691591
15219456 202 18271526394749856522
15375462 478 17275107214977649313
15375462 6 18272088356839655337
15775835 57 17750231413788096257
15848700 24 18336537304807119423
16945 1 18408047303157018849
17357779 13 18335126605766553055
18175812 5 18340766035022482955
200 152 17704069598953392971
20201158 50 18410857654920007090
20233049 118 16443054019761999271
20511035 2 18046356502291165027
20645476 183 15647051599039678083
21501502 16 18194405493910696650
22721475 48 18408609157930644312
23402539 116 18260821579532831990
23419403 2 18044630183184125948
23557571 272 18187364286398429956
23559900 14 18193838146628383690
2748010 2 17970915689694906523
3286 77 18201715167291764289
57812782 119 18343299284169714731
7364860 26 18194405712896402576
77492 1 15791735174344336706
81228 2 18115037285761935992

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.81
1.94
1.22
0.72
0.27
0.26
-2.25
0.06
-0.08
0.15
-0.17
0.1
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.131

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
