100215
  -OEChem-03252313473D

 38 41  0     1  0  0  0  0  0999 V2000
    1.4715    2.8018    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.8406   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -1.1218   -1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.6702   -0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5628   -2.0800    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9530   -1.6897    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4800    1.9801   -0.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7206    0.7055    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -0.6759   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.4595   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.3155    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    2.0818   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.8357    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.4918    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.6599   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    0.7371    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -0.2682   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.8474    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.8679    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.4196   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.6347    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.1113    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.6487   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -1.0277    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.2597   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.8185   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0993    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.6812    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    2.2965   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    1.2941   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.9852   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.4673    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -2.1507    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -3.4919    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -0.5067   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    2.8123    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    1.8029    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.8112    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100215

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
36
4
30
37
9
2
10
17
3
33
25
13
12
11
35
29
32
28
20
14
31
24
23
8
19
22
34
21
27
7
18
15
26
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
10 0.28
11 0.28
12 0.09
13 0.09
14 -0.18
15 -0.04
16 -0.18
17 -0.01
18 0.18
19 0.1
2 -0.3
20 0.1
3 -0.28
35 0.15
4 -0.04
5 -0.04
6 -0.05
7 -0.05
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 3 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0001877700000001

> <PUBCHEM_MMFF94_ENERGY>
30.1949

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17837213671334726324
10967382 1 18339921498301843019
10980938 120 18411137996114885825
12553582 1 17905322927549496499
12592029 89 18410866477252234361
12644460 14 18268171789680571929
13132413 78 18198901418405284677
13140716 1 18410854352053090561
14178342 30 18270384058045669505
14251711 518 18050560738308325403
14251717 144 18409440384642592479
15490181 8 18336829813296331139
15536298 74 18130782335300255042
15775835 57 18411704326118138868
16945 1 18270678808818720815
20510252 161 17547014486179371225
20645476 183 17899982921532093924
20691752 17 18187369800550713077
20905425 154 18199188373675700436
21249577 28 18342455907137912185
21524375 3 18263917898897986958
2334 1 18266455605936077813
23388829 49 18269271261946753505
23463225 33 18340767040060842809
2748010 2 16682595027227143840
2897 32 18411414020867781612
474 4 18334575728902857763
7364860 26 18342735187196242175
7832392 63 18200308819026681447
81228 2 17257085965921301723
8272917 22 18336552629545979961

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.11
3.4
1.09
2.91
0.72
-0.12
-1.83
-0.18
-1.72
0.38
-0.02
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.116

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$