164422
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
   -0.5299    0.4163   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.9654    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.1612   -0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0101    1.2802    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -0.4296   -0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4612   -1.1481    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.8866   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -2.5982    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.8573    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.2541   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.5282    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    1.5158   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.2382   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.5913    0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9215    0.3748    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167   -1.0833    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.3142   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.2500    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.0116    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -1.0359    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.0887   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -2.1156   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.2701    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -2.8320   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -3.8875   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -2.7596    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    2.4430   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    3.2439   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.9476   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9114    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    1.4289    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.5654    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.2084   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.5794    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.9912    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.7446   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    0.9535   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.0115    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    1.0076   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.7075    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    2.5001   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -1.4012   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.7451    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.2202    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  1  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
164422

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
26
38
43
6
44
14
18
42
28
30
48
7
5
35
23
34
9
16
50
45
49
41
24
15
25
8
36
27
39
40
21
4
46
31
10
33
47
1
19
32
11
37
20
22
17
12
13
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
14 0.28
2 -0.68
41 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000282460000001A

>  <PUBCHEM_MMFF94_ENERGY>
51.8603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18265894851201925412
10922049 32 18341622567486573510
10980938 120 18409731759265693216
11471102 22 18335708186992776435
12251169 10 18268148656738704307
12696612 119 18268711606354463727
13132413 78 17983573009966647544
13140716 1 18049715527715696048
14223421 5 18337112272363800055
14787075 74 17841715415794642353
15309172 13 18262512705725827924
15501101 241 18187932720460559831
15775835 57 18060422447208284753
16945 1 18046899382094624878
17841504 4 18266179422617668691
19591789 44 18409452449548839286
201361 129 18341618083588461968
20510252 161 17546720912538114096
20559304 39 18271806774435936833
20645477 70 18336255761490902831
20671657 1 18411703209695335870
21041028 32 18128819629545431144
21501502 16 18339930299127799513
21524375 3 18200879594347232164
21730867 7 18261110777092622023
22112679 90 17274235315289353101
2255824 54 18409174306896849750
22854114 111 18412825789476472465
22959321 4 18409732850794288203
23419403 2 16685925989277652544
23557571 272 13828975037741226109
23559900 14 18335699412870352217
23590187 214 18409731751235356547
23598291 2 18130495358333483679
2748010 2 18046322185787463044
276578 36 18341334482523558544
305870 269 18412259519413344932
3286 77 18334858260273062443
33824 294 18335139817128406443
3797600 57 17774733055645451483
430814 3 18337107985712255444
458136 41 18337121145249502734
528862 383 18408882923462190074
6333272 397 18265337390010609805
7097593 13 18053670174862058315
7364860 26 18342179920918513295
81228 2 17473526431872055366

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.88
2.93
1.04
5.95
1.46
0.06
-0.96
1.08
-1.84
0.2
-0.05
-0.34
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.771

>  <PUBCHEM_SHAPE_VOLUME>
191.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
