100939
 OpenBabel05082101313D

 43 46  0  0  1  0  0  0  0  0999 V2000
    2.3894    2.0426   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    0.0790    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7996   -0.6525   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2348   -0.9188    1.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6671   -0.6322   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.0762   -0.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3692   -1.8366   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -2.2306    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.0585   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.5324    0.7724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872    1.5925   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.9857    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -0.5407    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -0.2085   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -0.5074    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.1598   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    2.4727   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.6422    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -2.8965   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -1.5821   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -2.6902   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -3.0843    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -2.2811    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    1.6206    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    2.0327    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    2.0602   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.0733    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.5536    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -1.4371    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.3034    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -0.4695    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.0993   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.3900   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    0.3136   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2942    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -0.0765    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.5956    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.1767   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -1.2174   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.3953   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    3.5078    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.4563   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.3319    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  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
M  END
>  <PUBCHEM_COMPOUND_CID>
100939

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
1
6
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.09
17 0.28
18 0.1
2 -0.19
3 -0.19
4 -0.19
43 0.4
5 0.09
7 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
3 5 13 14 hydrophobe
3 9 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings
7 2 3 4 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00018A4B00000007

>  <PUBCHEM_MMFF94_ENERGY>
90.8947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.609

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18341345417536564037
10863032 1 17168135737095378942
10948715 1 18122072167251612309
12423570 1 10065774780467467875
13132413 78 18266446629786946448
13140716 1 18268144442959140491
13172582 1 18343580746024224603
141345 1 11846979743467208235
144361 1 17484534677933183774
14817 1 12166122236162013855
16945 1 18410576175674715775
20525323 117 18126559033617572691
21501502 16 18049722120210835978
22112679 90 17907856206507804426
2334 1 17979911940861848835
23388829 49 18270381803034481064
23402539 116 18200579307783244534
23419403 2 16613997373133782727
23559900 14 16474872469506779222
241688 4 17834404418983171688
25 1 18337678623382875604
2748010 2 18051417571372348450
353137 74 18412546530497437593
5084963 1 17458348541381182543
528886 8 18131068203944308387
81228 2 17403723463899629201

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
3.6
2.57
1.39
0.95
0.89
0.27
0.07
0.56
-0.68
-0.27
0.12
-0.28
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
757.242

>  <PUBCHEM_SHAPE_VOLUME>
192.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
