58235427
  -OEChem-05122421403D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.1132    0.3439   -0.4370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    0.9056    0.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.0947   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -0.4767    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.3573   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.3704   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.3004    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.3555   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -1.1602   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.0582    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    0.0668   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.7215   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1312    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -1.5175    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.2550    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.4094    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -0.1274   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    2.0426    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    1.5575   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.6423   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -2.3083   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -1.9715   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    2.0377    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58235427

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.16
11 0.18
2 -0.62
21 0.15
22 0.15
23 0.15
4 0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03789A2300000001

> <PUBCHEM_MMFF94_ENERGY>
19.9699

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 16588026788405873226
11062470 55 14620793799260408986
12897270 3 18271811245681534230
12932764 1 15936679454269715570
13690532 89 18337670819807191218
14325111 11 18335703866139482476
14911166 2 18201429277642444341
14993402 34 18335139778040878901
15775835 57 18040439914384573332
16945 1 18060421322074292971
18186145 218 17894623785851770926
20201158 50 17203612579556917246
20279233 1 16630809919645314982
20645476 183 18333445456593259455
20653085 51 17749394809719045196
21119208 17 18408323276465187582
21293036 1 18343579646813101669
22485316 2 15410891842699868197
23402539 116 18060411387493281468
23552423 10 18267586797348604891
23559900 14 18131629002878477490
2748010 2 17912345817874915851
369184 2 15719106985131872051
9939556 21 18335422417312500886

> <PUBCHEM_SHAPE_MULTIPOLES>
223.26
6.41
1.29
0.85
0.52
0.04
0.01
0.66
-1.25
-0.01
-0.11
0.11
0.09
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.904

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$