2765972
  -OEChem-04242404343D

 41 42  0     1  0  0  0  0  0999 V2000
    1.8938    1.4817    0.3536 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.8149    1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.0448   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.5773    2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.2315    0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    1.4253    0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    1.8687   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6225    1.1214   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.1235   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.5561   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    3.3710   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.5847    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -1.2624   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.2790    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1508   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.6056    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.8538   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.0521    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -2.2436   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -2.4421    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -3.0377    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.5238   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    2.1394    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -0.5484   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -1.6136   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.8027    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    3.8837   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    3.6089   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.9834    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.3167   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.3548   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.1896   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.1575   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -2.9309   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.5610    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.3683    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -0.2525   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.6150    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -2.7077   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.0605    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -4.1199    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  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
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2765972

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
2
9
13
12
14
3
10
6
7
11
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 0.14
12 0.69
13 0.3
14 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
23 0.37
3 -0.65
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.47
6 -0.54
7 0.24
8 -0.03
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 6 8 9 12 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002A349400000001

> <PUBCHEM_MMFF94_ENERGY>
38.1645

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17968097490984886701
12553582 1 18193562172792720282
12596599 1 18272382931456530626
13583140 156 18129940221563837721
14178342 30 18339922735352989321
14223421 5 18341048622469595827
14787075 74 17050764232635812225
14817 1 15359637120450119517
15209289 33 18200034091934430752
16945 1 18264489473293210720
17349148 13 17462585909863293258
17492 54 16809002413335052654
18927931 339 17830733150234028074
20645476 183 16745939477326033700
21421861 104 17980798074953102971
21731516 1 18192152603159552418
22445834 79 18202286939218807273
23419403 2 15324672496067837941
23557571 272 14851607716927875153
23598291 2 18201173065136088441
23728640 28 16823314313553854498
238 59 17470683000302998919
2748010 2 18261938713479839380
4340502 62 17256527951328506017
7097593 13 18268733699998557049
81228 2 17691374461795472484
8272917 22 18263933301077659877

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
4.92
3.47
2.02
0.56
0.1
0.92
-2.58
-0.19
-1.74
-0.13
1.65
0.26
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.387

> <PUBCHEM_SHAPE_VOLUME>
235.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$