180591
  -OEChem-05092401463D

 35 36  0     0  0  0  0  0  0999 V2000
    3.3543   -2.2496   -2.1127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -1.5077   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.1900   -2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.7495   -0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    2.2882   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.4800    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.2465    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.3310    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -1.3042    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.4478    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -1.0672   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.5762    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.6409   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.9393   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.2477    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    2.3717   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.0327    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.6108   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.7649    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    4.4523   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.6902    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.5890    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -2.2747    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.9152    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.8087   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -1.3770    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    1.9432   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    2.2569    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    0.8577    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.8025    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.2713    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -2.2862    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    4.0614   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    4.3770    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.5058   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  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 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
180591

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
28
36
30
19
17
40
29
26
13
24
15
6
39
18
35
34
14
31
38
37
3
12
10
23
4
21
16
7
27
33
32
11
20
22
25
5
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.12
11 0.78
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 0.34
17 0.14
18 0.18
19 -0.15
2 -0.43
20 0.28
25 0.15
26 0.15
3 -0.57
32 0.15
4 -0.56
5 -0.57
6 -0.36
7 -0.18
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 6 8 9 11 rings
6 10 12 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C16F00000001

> <PUBCHEM_MMFF94_ENERGY>
76.9372

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17917705760613705192
12553582 1 18336274457135778779
12617007 42 17980720997153121509
12707595 3 18260544541553094555
12714826 92 17914340074069781822
12788726 201 17827376387681515210
13538477 17 17607808300897615346
13681431 1 18338505443305462097
14022347 108 18192703441494985961
14817 1 15255762065217792000
14863182 85 17053554732770120255
15664445 248 18410862035813204574
16945 1 18117825823301372168
1813 80 18342465819817085722
20361792 2 18410284813878669903
20600515 1 18339061710500572889
21524375 3 17253704396446192213
23419403 2 17042815644146433801
23557571 272 18268986493288990882
2748010 2 18268973337334891988
298252 57 17037835642561860800
5845 1 7921069375086307525
6138700 20 18191590951030494828
6442390 28 17189542970954463025
7364860 26 18266744777657817193
81228 2 18123732180780578881

> <PUBCHEM_SHAPE_MULTIPOLES>
380.02
5.1
3.93
1.99
0.5
7.62
-0.63
-4.99
0.92
-1.03
1.6
-0.9
-1.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.87

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$