69735345
  -OEChem-04162400153D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.2451   -2.4160    0.6080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.1041   -0.6318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.2259   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    0.4064    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.2978    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    0.0983   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -0.9392    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    1.4745    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.1917   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.9993    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.4143   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.1774   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.1234   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.5393    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.2635    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4279    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    2.4467    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.9631   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923    2.3393   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -1.1486   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -0.0327   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    0.5623   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    0.6015    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    0.7716    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69735345

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.14
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.18
23 0.15
24 0.15
3 -0.57
4 0.2
5 -0.14
6 0.49
7 0.18
8 -0.15
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 5 7 8 10 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
042813B100000001

> <PUBCHEM_MMFF94_ENERGY>
28.0499

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 13181594543794806682
12119455 92 14056712453054081537
12236239 1 17385718102017214152
12592029 89 17240759545388669099
13380535 76 18333730200013598443
14115302 16 18261116317331460644
14614273 12 18115300069304731621
14911166 2 18410568505459029277
14943859 89 16660362597387229897
14993402 34 18040156218661876652
15207287 21 18060419131477688598
15219456 202 17846779624291275336
15375462 478 16008750191002411141
15775835 57 17385725798303163908
16945 1 18409456894333341603
17846911 113 18411414020767496561
18186145 218 18272655606219052312
187816 3 18412263939119055473
200 152 16128657431332139084
20201158 50 17917435327891968590
20279233 1 18060139860219808970
20645476 183 17603588568697116547
20645477 56 18335701688965889240
20645477 70 17060626568875069700
20871999 31 18340781385394179316
21501502 16 18122620553408386747
21637258 2 15554152723774619405
22713019 99 18131351920930825471
23048698 100 16587742027768631600
23402539 116 18339631317547736397
23526113 38 17775284971580002130
23557571 272 18201164264711558989
23559900 14 18341614841515465616
2838139 119 15865170448294678599
366044 4 18334290976834692339
4175511 318 17676200282256466455
43471831 8 18261950748042065283
474 4 16445048645999033092
4990 188 18060415816021041527
57812782 119 18131350812992617816
69090 78 17917987295740757695
7364860 26 18124310506463985066
77492 1 17385719210124012304
81539 233 17604423003533363563
8272917 22 16009299899460856755

> <PUBCHEM_SHAPE_MULTIPOLES>
285.98
8
1.56
1.07
1.25
0.8
0.14
-1.37
1.96
-0.8
-0.34
0.9
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.155

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$