106674
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
    4.4869   -1.0896    0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.4866   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3890   -0.5573    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    0.9854    0.7360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1261    0.2861    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9252    1.3274    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.4571   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.4889   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.9216   -0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8018   -1.8121   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.3167    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -1.1445    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.6927    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -0.1206   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.9991    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.1186   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5122    0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1093    1.3880    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.3989    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    2.3653    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    1.2082    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -0.0790   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.9270   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.4955   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.5035   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    1.6730   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.7547   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3405   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -2.4808   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -1.2147    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.3853    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.9766    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.2299   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.9556    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -0.7366   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.8866    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.6822   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    0.4458   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.5856   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    1.2422   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    1.4009    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -1.9830   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -1.5327   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.7586    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -0.7069    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  6  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 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106674

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
10
9
2
5
4
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
17 0.28
45 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 11 12 hydrophobe
6 9 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001A0B200000008

>  <PUBCHEM_MMFF94_ENERGY>
82.8025

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17489316312569479103
11769659 78 18260831548320724539
12077114 3 18271801277015188316
12173636 292 13326583938388594241
12251169 10 18202559597075928622
12382932 28 17775010136548741098
12423570 1 13554516083629897505
124424 183 18337101272789206628
12491281 212 15051742966498685810
12500047 106 17750225933288351180
12696612 119 18272658977868645316
12932764 1 18342181128152372708
13024252 1 12540692626711150357
13172582 1 17988929976250304588
13296908 3 18333729117939932112
13581323 91 18131915974632611598
13693222 15 18271809068080361234
14115302 16 17095525140401469403
14144814 61 18131354111437927832
14250199 8 13768222613538436982
15309172 13 17918005991601554223
15653759 3 18333732416253295376
15775835 57 15339119039553837342
16945 1 17917446297370324541
19862831 5 13045941321796892326
19868273 325 8646478605393547279
200 152 18130213935133503743
20361792 2 15213300854466798046
20525323 117 14836403618583374885
21069387 34 18334844018129711358
21524375 3 17973438811457467053
23236772 104 14477238258555933413
23402539 116 17846201246905160165
23419403 2 14688575448897917717
23557571 272 16951120819295834532
23559900 14 17968094269764552124
2748010 2 17843421608115740901
296302 2 18410571782308228940
3286 77 18260265278167491030
369184 2 18060705000311243053
5706482 22 17846214419527457271
57812782 119 18260264170097622509
69090 78 18343013406920142951
74978 22 18412259549678446172

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.17
1.76
1.44
3.96
0.02
0.02
-1.16
1.28
-0.14
0.05
-0.51
-0.23
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
724.934

>  <PUBCHEM_SHAPE_VOLUME>
199.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
