70038358
  -OEChem-05072414243D

 22 23  0     0  0  0  0  0  0999 V2000
    2.8574    2.3137    0.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -1.3018   -0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.6671   -0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -0.0461   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -0.0942   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.8169   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -0.8626    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    1.0333    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.9138    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    0.8634   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.8162    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.3123   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    0.0469    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.3796   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.5081   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.9813    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.4577   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.5391    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    1.5345   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -1.4512    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    0.0830    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.3641   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70038358

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 0.07
13 -0.15
14 0.16
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 5 8 9 12 14 rings
6 4 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042CB35600000001

> <PUBCHEM_MMFF94_ENERGY>
40.1617

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335415768756159909
11401426 45 18201994417818267878
11471102 20 18343018904478294604
11615757 297 18131635594909452299
12032990 46 18408889537664320624
12236239 1 16774077362913109711
12403259 415 18260824908507214741
124424 183 18333731299334990619
12500047 106 17894345566745360643
12507560 40 18334856168497343289
12916754 54 18200590418953186631
13296908 3 18261392282044621393
13760787 19 17385723569510809378
13862211 1 18271522005879238950
13922767 16 18342454846407421824
14252887 29 17846223211594732598
14911166 2 18342178852099098902
15219456 202 18335982055740713225
15242439 84 18260825982101027341
15309172 13 18131073740347122095
15653759 3 18040151829231576297
16945 1 18202005408607923366
18175812 5 18334294292412021965
18186145 218 18059862812964224148
200 152 17989483013920327567
20201158 50 18409731729470168427
20279233 1 18335144176509610351
20645477 70 18272368676459692118
22854114 111 18342175604507905784
23175994 123 18342745087154089568
23402539 116 17312819368625425655
23402655 69 18269546157619116549
23557571 272 17603866668045524941
23559900 14 17894628124148651866
2748010 2 18197219359204456558
474 4 16556475340031885688
5104073 3 18410014377088756009
69090 78 18410289242427743471
77492 1 16774079574810672153
8809292 202 18187370960287108003

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
8.74
1.59
0.86
0.39
0.59
0.02
-0.41
-0.05
1.19
0.14
-0.52
0.05
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.469

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$