2303719
  -OEChem-06202408563D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.7665    0.6073   -1.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    2.1122   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -2.5711   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.5708    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.5693    0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.3019    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -1.0169    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    1.3534    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    1.0863   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -1.2842   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.2326   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.3464    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    0.3279    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    3.4359    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -2.7723   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -1.8795    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.3599    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.3754   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    1.5560    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.2847    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.3227    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    3.6163    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    3.6620   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    4.1249   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.3528   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -2.3981    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -3.8533   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2303719

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
5
14
10
9
11
2
16
7
13
1
17
6
12
4
18
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.08
11 -0.15
12 0.57
13 0.35
14 0.28
15 0.28
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.36
3 -0.36
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
002326E700000003

> <PUBCHEM_MMFF94_ENERGY>
57.8057

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338802341894646796
10465860 228 18412554218647153217
10608611 8 18334574663962283245
11471102 20 18410572872760202837
12138202 78 18408886209117634684
12553582 1 18122639248858382802
14178000 15 18269552749972006864
14178000 22 17836356421653743920
14415576 193 18262801890295695221
15219456 202 18261110794515233685
15442244 35 18197223550918776209
16945 1 18411426111200635496
17134986 127 18192999442172768604
17539 30 17475232401767276198
18186145 218 18198356232352346473
20369508 70 18188482463474286179
20645477 56 18113334237388585957
20645477 70 18409445878101202663
20671657 53 18196937673400061951
20871998 22 17983302525758928726
21029758 11 18265615373142148010
21499 59 18194960970584255541
21501925 9 18268705026528058226
21524375 3 17901945567294668488
221490 88 18336555992178676099
2255824 54 18413394224040074198
22943178 12 18113905983197503379
23402655 69 18342450440245957357
23557571 272 17385726932876091653
23559900 14 18411975841128915675
2748010 2 17976838788998603432
3060560 45 18339646736844631444
3071541 12 18411708698579144048
3071541 37 18335711567517095268
3091708 16 9215998149712993554
458136 41 18121243092529204776
54173680 148 17473547949969308274
6049 1 17895210891339471033
633830 44 17914918627512847453
7364860 26 18412267233427491370
7471813 234 17916851431663002833
7615 1 17846785070594695593
81228 2 17549835386513647706
81539 233 18335421330506537284
84936 182 18130228271339394328
9709674 26 18335703866751886555

> <PUBCHEM_SHAPE_MULTIPOLES>
287.97
7.25
3.15
0.74
9.2
1.02
0.1
-0.4
1.25
-4.9
0.14
0.58
0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.523

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
