7633
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.2551   -0.3046   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    0.2308   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    0.6906    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.8231    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.4854    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2156    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.0005    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.2856    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -1.0799    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.6885   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.5624   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.8954    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.8728   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.0809   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.9895   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.6016    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.1767   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -1.2540   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -0.8578    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.8323    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.8307    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.2657    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    2.0942    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.1470   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    2.8509    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.8446    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    1.3153   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -1.5126    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.6284   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.2233   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -2.6556   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -2.1661   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -2.1931   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  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
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7633

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
11
34
21
19
13
33
28
14
30
25
16
24
31
23
35
17
9
26
12
5
6
32
29
2
8
4
22
20
15
27
18
10
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 0.06
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
5 0.14
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 8 9 10 12 13 14 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DD10000000B

>  <PUBCHEM_MMFF94_ENERGY>
47.3683

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341894108220421935
10680689 15 18341341010916059648
11045515 52 18040994077136055373
11046707 91 17988358265012226231
11471102 20 17530967982298951894
11543360 7 18411702101614866008
11552529 35 12534764128412055941
12236239 1 18408041801314409998
124424 183 15719110254071573552
128620 24 18202002140137746196
13167823 11 18335700520544913010
13296908 3 15051737447797942064
14004511 7 9007057954785987752
14251717 144 17967812735006439522
14252887 29 15123513614283160614
14386348 63 16343704339335303567
14576447 43 18335978761622240046
15375358 24 15502372344239606654
17357779 13 16370717141080325558
17834072 33 18408041827606446868
17844478 74 15051737477672737802
18915474 69 18410571816430674974
19107657 47 16443062794580638188
1986462 14 17704077265612414952
200 152 18259984885527833139
20279233 1 15791452621467965448
20300324 65 18409730664265537941
20645477 70 16877657925365673778
20871999 31 18335126623468726527
22485316 2 18412541011453548926
22646028 1 18409445886448284246
22646028 28 18409727352787665510
23402539 116 18333445443549550031
23402655 69 18113896026856747284
23557571 272 17560527204970276056
23559900 14 18200865270684236104
238078 22 18199191870122061423
4028521 119 14490462089177317167
57096353 35 18260275169841177364
573450 72 18339635646790361744
602551 16 17203038699001749654
603831 33 18334288768968236019
633830 44 17604443885864394322
7495541 125 17346312743850146810
9709674 26 18187371978241992282

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.83
1.51
1.11
2.16
0.02
-0.27
1.9
1.69
-1.21
0.19
-0.17
0.05
-1.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.45

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
