65392735
  -OEChem-05082415343D

 30 31  0     1  0  0  0  0  0999 V2000
   -5.0986   -0.4095   -0.9705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.1620    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    2.2495   -1.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.1970    0.4007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3812   -1.1190   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.3267    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2145    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.3242   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.1256   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.0582    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.3482   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.1856    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2140    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    1.0408   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -1.3588    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.2314   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.1597   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -1.9711    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.3157    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.4146    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.1481    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.5874    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.3256   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -0.6016   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.8985    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -1.1883   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    2.1854    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -2.1025    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    1.9283   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -2.3561   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65392735

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.56
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
4 0.2
6 0.28
7 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 10 12 13 14 15 16 rings
6 2 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E5D05F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4429

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261687999232930588
10922523 26 18413109463508100223
11769659 78 17988363667838374370
11806522 49 18060419105802680774
13296908 3 17560803190888637426
13571099 22 18273216399835062315
13705890 14 18273495658951338282
14115302 16 18271807973111704983
14250199 8 18188215406845089565
14350558 41 18059862769834988766
14911166 2 17967812743284949323
14943859 89 15719113560990578835
14993402 34 18040996228381322555
15309172 13 13190339071708202907
15375462 189 15984812744723538391
15775835 57 16805317795230128043
15848700 24 18333729092159631052
16945 1 18113626663819589185
17834072 14 18342455941318075104
18186145 218 17967528004528752065
18981168 100 14997714184875269325
19862831 5 17821727243294028547
200 152 17131829859146816115
201361 129 9799426511280342452
20201158 50 18273497866374988115
20233049 118 16950274096737287460
20279233 1 18272371979210590186
20645476 183 17822001034965098283
20645477 70 17775566416312690910
20871999 31 18260556575734472781
21119208 17 18333726927511846927
21730867 7 17775284980148746410
22646028 28 16630525124669576927
231179 274 10737281363687549183
23402539 116 18335975368244492284
23557571 272 18342730810983660265
23559900 14 18130783426475143264
2748010 2 17751372900036330153
276578 36 10592045756389017044
2871803 45 18272368650695461719
296302 2 17704073996931241457
3060560 45 18114452422816915507
3286 77 17632571639201587192
465052 167 15697710519547779141
5262128 65 18335998535435360613
57812782 119 18202281402947895050
69090 78 18202277013876667711
7364860 26 18268712886297377112
74978 22 17749958863500082771
76465 3 18267017246489437546
81228 2 17970641679519529768
9709674 26 18202287987217487159

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
7.76
1.65
1.21
3.87
0.23
-0.01
-2.21
2.03
-0.34
0.48
-0.25
0.13
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.474

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$