1346988
  -OEChem-04242410473D

 38 40  0     0  0  0  0  0  0999 V2000
   -5.6745    3.2710   -0.6648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.5253    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -2.7681   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.0547   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -0.5808    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.3667   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -0.1152    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.1673    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3649    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.9553   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -1.5974   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    1.1986   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.9909    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.6825    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.6451   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -0.5445    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.2664    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    0.7734    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    0.7532    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.1311    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -0.5813    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.7084   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -0.9493    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    1.3402   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.0114   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.3559   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.8842   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.9964    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    1.7428    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -1.2165    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.6993   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550    1.1086    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    2.1794    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3673    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    2.7501   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318   -1.9822    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    2.0880   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424   -0.2748   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  3  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  3  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1346988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.69
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 21 22 23 24 25 rings
6 5 6 8 9 10 11 rings
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00148DAC00000001

> <PUBCHEM_MMFF94_ENERGY>
101.4818

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187088326349761441
100830 39 18410012126304885033
10165383 225 18272374157956319753
10411042 1 17906172112116171807
11315181 36 17275108366102640376
11524674 6 17131833187467019935
11578080 2 16952513711976836655
11719270 70 18131350783371472046
12236239 1 18186238442162495272
12788726 201 17774441572878041912
13533116 47 17417816098345016590
14251752 14 18410572890414981648
14251764 18 18333448764071011510
14856354 85 16443073811193098707
14933364 13 18334577949480415368
15021287 119 17603590754851405221
15183329 4 18411695496092392670
15461852 350 18343294886772050685
15849732 13 18113338621843274780
15927050 60 18408882953554673474
17780758 139 11746937556443262365
18608769 82 18339928220754369171
19611394 137 17896616157605007859
20281389 69 18408603677816566968
20621476 66 18409169917704166548
21236236 1 18342456001812075527
21267235 1 18338801238178060267
21279426 13 18270404884442139038
22224240 67 14562530704344088816
23402539 116 18272366507733231700
23536379 177 18333731321332073176
23559900 14 18059569256719420048
23569943 247 11742193176776436156
2838139 119 18341607131326775469
3004659 81 18409450294065729944
335352 9 18341894120930613853
350125 39 18410854348116974976
3545911 37 18342459252975224226
4073 2 17968662743758138154
4938544 92 15719381808053464031
5104073 3 18116441345626712339
5265222 85 18267590276809691230
559249 180 18412823607575382190
59755656 215 18343304730483671278
59755656 520 17531243993328845474
6327066 14 18189889826211747549
6328613 192 18335985346002445884
6669772 16 17846224323485354687
7226269 152 18131071532501804113

> <PUBCHEM_SHAPE_MULTIPOLES>
488.79
20.46
2.58
0.69
20.76
0.06
0
8.91
-0.58
-3.13
-0.56
-0.19
0.04
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.534

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$