442343
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -1.7145   -1.4923    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.7028    0.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0958   -1.6316    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0501   -0.9616    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.8601   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.2306   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.0066    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -3.0839    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.2072   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.2026   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.1731   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.8924   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.2279   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    2.1757    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    3.2051   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    2.2776    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.3203    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.9744    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.8640    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.4357   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.9037   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.3505   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -1.9315   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.3718    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.9829    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -3.7408    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.3377   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -3.3970    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.0583   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    0.2108    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.3448   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -0.5480    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    1.0183   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    0.3099    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.8865    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    1.2484   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    3.1316    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    3.0679   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    4.2132   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.8568    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.3316    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.7960    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  1  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
442343

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006BFE70000001E

>  <PUBCHEM_MMFF94_ENERGY>
44.0994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 17691123064321975863
12491281 212 18261960648247072066
128993 33 17695918730225926649
13764800 53 18335428958267994331
13839132 238 18270960120565497556
14251745 187 18131346393355518128
14386348 128 17840875066287814697
14614273 12 18189044309652475365
14817 1 11242536536322205361
15490181 8 18047464530818224019
15775835 57 17968651627512402684
16945 1 18045475729068761303
18981168 100 17971771981419314447
19837323 101 18338809926427226215
19868273 325 18265892651756404086
20510252 161 18410009961535548007
20511035 2 16971378952071028093
21041028 32 17978809122483639275
21501502 16 18200028422250435446
21524375 3 18054505807540292101
22802520 49 18128835052857426254
23114952 82 17631190614469942084
23402539 116 18270667757672884687
23419403 2 16543194347791258493
23557571 272 18197504128394833110
25610 171 18338510936552627658
305870 269 17904479602140905118
353137 74 18409441462521303637
430814 3 17902530198021181141
44154327 71 18193557761914236565
6442390 28 18127153908564136771
6992083 37 17610032617505977546
7364860 26 17258495544060021093
81228 2 18412548746753037203

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.54
3.16
1.36
3.98
0.77
0.2
1.53
-0.36
-2.04
0.37
-0.05
-0.11
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.333

>  <PUBCHEM_SHAPE_VOLUME>
192.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
