40596727
  -OEChem-04262414403D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.0052    2.1550    1.0930 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.3015   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.5617    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    2.0378   -1.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -0.6854    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    0.4544    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.6859   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.4069   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.5936    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.5468   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.8314    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -0.0180    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -0.3189    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.1157   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    1.2319    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -2.5799   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.3347   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.7071    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -1.0925   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  3  0  0  0  0
  4 14  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40596727

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 -0.15
11 -0.18
12 0.13
13 0.49
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
3 -0.56
4 -0.56
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
026B74F700000001

> <PUBCHEM_MMFF94_ENERGY>
29.588

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18409172125069293941
124424 183 16732982007612623712
14115302 16 18341610472716359967
14993402 34 18260829293731951958
15775835 57 18271248205407361937
16945 1 18131078177037581259
17357990 137 18264231173743946548
17802600 8 18410567392461398617
18186145 218 17386835261444251487
192875 21 18412256268223374421
20279233 1 16200156520718548206
20645476 183 18261944215713364183
20645477 56 17988366979147351241
21524375 3 18340211782736577841
23402539 116 17988630900866808775
23532345 12 18409728478116401022
23557571 272 17346886636763313080
23559900 14 17489027042670198674
23598291 2 18335144223717106830
2748010 2 17470452832915830876
6992083 37 18334860506567000900
74978 22 17968381268248579546
77492 1 18407760343733911370
9981440 41 17398388010970670776

> <PUBCHEM_SHAPE_MULTIPOLES>
278.22
7.05
1.94
1.04
3.8
0.59
-0.21
0.69
0.86
-1.45
-0.23
0.29
0.43
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.752

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$