6692
  -OEChem-04262408293D

 39 41  0     1  0  0  0  0  0999 V2000
    4.7948   -3.5537   -0.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.5116    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.1809    2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    1.0080   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    2.7959   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.9176   -0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5607    0.4448    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    2.1403    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -0.2158   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.5473   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.0675    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.0725   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    2.7685    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -1.0569   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.3682    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4358    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.1277   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -2.0962   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.4073    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    3.4123    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.8954    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -2.2713   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.3317   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.8427    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    1.2633   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.9307    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.9321    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.9286   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.2669    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.5221   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -2.7621   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.5334    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.6624    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    4.2118    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    3.8393    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -1.2946    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364   -0.2915   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636   -1.1998    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -0.5695    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6692

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
11
20
16
23
8
5
24
19
13
9
14
18
3
12
7
2
6
22
10
17
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.47
11 0.15
12 0.09
13 0.45
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.16
20 0.06
21 -0.15
22 0.18
23 -0.15
24 -0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
5 -0.57
6 0.28
7 -0.12
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 12 16 17 21 23 24 rings
6 2 7 10 11 12 16 rings
6 9 14 15 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00001A2400000001

> <PUBCHEM_MMFF94_ENERGY>
64.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17680433543821415188
11405975 8 18411139100512532497
12236239 1 17203335541007291929
12363563 72 18266184933192838094
12644460 14 18272375316479170492
12707595 3 18335705996723206478
12788726 201 17471006978665979624
133893 2 18264796353233956232
13533116 47 18412268363362683979
13544592 145 18040719160537098619
13681431 1 18338244773825664052
13955234 65 18342174522481972768
14341114 328 15410596087173747674
16752209 62 16153701008231835685
17349148 13 17703790301673119191
1813 80 17988089868242476798
18186145 218 17821730529181490697
18222031 100 18130510726116956070
18915476 22 18337674225637109648
19862831 5 14924233711459492015
20369508 70 18187641388544655786
20645477 70 18409164441620792695
20693207 138 17967529052094655879
20832881 197 18263088721338860019
21304303 282 16977557640726455000
22182313 1 17677627525806586931
23419403 2 17970882550086258884
23557571 272 17385997390708216221
23559900 14 17458348549928835086
312423 11 18271538532628349457
3286 77 18335987488784542199
394222 165 17488184983486266500
4340502 62 18057049227264889835
44802255 64 16813809513338679740
495365 180 18335982081273140384
5104073 3 18339934787806292417
59755656 215 18261953050550652436
633830 44 18113886174977054797
7970288 3 18269275651588901614
81228 2 17619354204393701216

> <PUBCHEM_SHAPE_MULTIPOLES>
472.3
10.19
3.22
1.67
8.95
1.41
-0.14
-5.98
0.48
-7.49
0.14
0.68
0.02
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.481

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$