5370646
  -OEChem-10261502363D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.8521    0.7476   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -0.3500    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3094   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.6225    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.3604   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0859    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.7907   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.1040    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.1017   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.1728    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.1649   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.5610    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.6795    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.5669   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.0769    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    2.3216    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    2.0618   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    2.1630   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -0.1078   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.3805    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    0.3663   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.1337   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.6583    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -1.9562    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.15
14 0.15
15 0.15
19 0.15
2 0.03
20 0.15
21 0.15
3 -0.12
4 -0.18
5 -0.15
6 -0.15
7 0.14
8 0.49
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051F31600000001

> <PUBCHEM_MMFF94_ENERGY>
30.5509

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16200434671543363888
10857977 72 18341891922250080515
11031198 65 16486975141489232240
11062470 55 16298103177052712821
11471102 20 16271926008666570000
12932764 1 17775278348539893398
13296908 3 18059858380689765607
14144814 61 16298104272132203768
14993402 34 16877663474331492238
15219456 202 17632858641827613766
15775835 57 17023192634101919660
17844478 74 17775852315073814417
18175812 5 17918274268285968261
18186145 218 17132124532278504486
200 152 16515675667544157943
20201158 50 17274825739932379758
20279233 1 17989767795763581759
20645477 70 16486978332349175493
21639500 275 15647341912779476422
21730867 7 17060337426970285070
22802520 49 17487344733443850224
23402539 116 18409161125948173502
23402655 69 15719382936812633087
23557571 272 18343022172727068797
23559900 14 18341334405673206830
3248919 1 17313107440439735851
77492 1 17530402832494184331

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.64
1.19
1.11
1.92
0.23
-0.02
-0.38
-0.01
1.16
0.04
-1.07
-0.05
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.854

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
