296347
  -OEChem-06192423163D

 25 25  0     0  0  0  0  0  0999 V2000
    4.5433   -0.4897   -0.9507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.3878    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.5083    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.7912    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0329    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.2296   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.4185    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.1559   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -2.2783    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.9800   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.0889   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    0.1729    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.7620    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    2.1275    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    1.6105   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -2.8402    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -2.6328   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -2.5626    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    3.0588   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -1.7492   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.6804    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.4862   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -1.5216    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -1.8150    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -0.5297    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
2
6
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 -0.15
11 0.14
12 0.57
13 0.35
14 0.15
15 0.15
19 0.15
2 -0.57
23 0.37
3 -0.55
4 -0.14
5 0.12
6 -0.14
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0004859B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1317

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413100671836996776
10751810 167 18333738987816963390
11132069 177 18342728633271333969
11543360 7 15574996216709472875
12032990 46 18338237167084985979
12186901 62 18335987475730783340
12932764 1 17676195854155850480
13024252 1 14996286899013818433
14144814 61 18336822009704699402
14325111 11 18410288095006609928
14993402 34 18040714766352797989
15536298 74 18341048618444024080
15669948 3 18408598171710632954
15775835 57 18042689407716502216
16945 1 18409160043537234969
17804303 29 18413672404861063400
18186145 218 18411975836728472640
193761 8 17472696309594306843
1986462 14 18340771451108066692
20201158 50 18202565047120609950
20510252 161 18343861108667923833
20645476 183 17603591841230139219
20871998 184 18271806856351837839
20871999 31 18408324367307954556
21029758 27 18114472240117506341
21501502 16 18192990418029592218
23402539 116 18342446054688605399
23463225 33 18335415725505605226
23552423 10 18115586100867086256
23559900 14 18271522001905576682
2748010 2 18049716627042473491
43471831 8 18262231106364332099
474 4 16879084125412710380
6333449 129 18411978031704511813
7364860 26 18270119166412669192
8809292 202 18336549407872297170
93112 12 18410294722589300228
9709674 26 18413674604095815926

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
6.97
1.94
0.72
6.14
0
0.07
1.43
1.27
-1.24
-0.03
0.39
0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.921

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
