70569953
  -OEChem-05102421233D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.6418    0.1706    3.3094 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    0.1837   -2.3229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -1.3958   -0.8595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167    0.6011   -0.4657 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    1.3126    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    2.5608   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -3.5315    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    1.4555    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.6638    0.3008 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.3563   -1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.2350   -0.5206 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6541   -1.3259    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.5834   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.6909    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.7964    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.6888    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    1.4336    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.9661    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.7699    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.2883   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.4275    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.1653   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    0.0887    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.8267   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.6089   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -3.3771   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -0.0737   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    3.4245   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.2828    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.5085    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.5937   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.3316    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.9921   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -4.0446   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5969   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -3.9305   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    3.9927   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    2.8405   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    4.1241   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70569953

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
37
60
63
31
41
59
56
26
55
53
51
35
46
18
48
61
27
32
25
52
45
62
39
54
43
44
34
57
11
42
47
58
30
24
16
7
17
49
40
28
29
14
23
21
19
50
6
36
13
15
20
1
5
9
38
2
22
10
3
8
33
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.52
11 0.91
12 0.09
13 0.13
14 0.08
15 0.09
16 -0.15
17 -0.15
18 0.08
19 0.42
2 -0.34
20 -0.14
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.06
27 1.16
28 0.28
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.34
5 -0.17
6 -0.43
7 -0.57
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 12 13 14 15 16 17 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0434CFE100000004

> <PUBCHEM_MMFF94_ENERGY>
92.6407

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968667016295542155
11069576 57 18129369415582852975
11135609 187 18342174530877371713
12236239 1 17704072867597715121
12788726 201 16988849371872039171
13583140 156 17603307059671443162
1361 2 18262234533885027157
13673619 4 13110697067631348385
13836976 161 18413105048392652318
13911987 19 18264783231739958948
15183329 4 18058157346936022517
15537594 2 17846212311152280471
15842332 3 17773611420493311257
17138139 8 17701518831056905399
19319366 153 18271232893965425062
20028762 73 17988922215772772878
20645477 70 18408321055866875338
21344244 181 17560254620902832262
21857420 4 13139337812648230077
23522609 53 17987257619909301593
23557571 272 16588891021804062235
23559900 14 16515974674651224354
238 59 18335136441009935331
25147074 1 17987807302243995809
3004659 81 18271803484469967047
341906 21 15647059286667218396
3472631 163 15140972750804534879
34797466 226 18113335345247633325
4098825 35 18336259030293499589
46194498 28 18261108539293536973
463206 1 18201709678977986527
484989 97 18268999846348277274
6327066 14 17972321982701265676
633830 44 18056509229696053728
7970288 3 16630232676399565991

> <PUBCHEM_SHAPE_MULTIPOLES>
516.08
12.8
3.16
1.89
10.4
1.75
0.85
-3.52
-5.85
-5.73
-1.01
2.33
-0.32
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.807

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$