42940860
  -OEChem-06192423213D

 28 28  0     1  0  0  0  0  0999 V2000
    4.7429   -1.2074    0.1814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -3.2021    0.3555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.9197   -1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.3047    0.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.2075   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8299    2.5830    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.5994   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    3.2107    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.8528   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.2134    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -0.6930   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    0.2932   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -0.7732    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.5198    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.5226    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.3430   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    3.2621    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.4946    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.3751    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.6254    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    4.2151    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    3.2993   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.4859   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.4160    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    0.4999   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.4016    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.2023    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -1.4651   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42940860

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.57
12 -0.15
13 -0.15
14 0.18
15 0.35
19 0.37
2 -0.29
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.73
5 0.44
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
1 8 hydrophobe
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028F39BC00000002

> <PUBCHEM_MMFF94_ENERGY>
26.5937

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410575127644738254
11357001 24 18339929225248870873
11806522 49 18187927326551185526
12500047 106 18054782889087407248
12553582 1 18339929345539882819
13538477 17 18335143038048092137
13583140 156 17416382309327982714
14115302 16 18259980479250109845
14178342 30 18263634066353223410
14787075 74 17828198024042955032
14863182 85 15882657480481394163
15279307 12 18044096743818613266
15375462 189 18116443724511391499
15852999 172 17699286555837506333
15906896 17 18269833112895014357
16752209 62 18265882589201930317
19026448 4 17845366666561945954
20291156 8 18335984284639141031
20361792 2 18200306766290777071
20645476 183 18045503019407134489
20645477 70 17619905502169836359
20711985 344 18271233942158640145
20871998 184 18202284662991707061
21452121 199 18193264419805022664
21524375 3 17624127205486277049
21634736 98 18115031925932952806
21713013 43 17458898370431664999
23402539 116 18187644636320458078
23500284 5 18335139791136894347
23557571 272 18130790019297726880
23559900 14 18411972551837951768
23598288 3 18341899575565564221
7364860 26 17620478347368366769
81228 2 18272081665666139425

> <PUBCHEM_SHAPE_MULTIPOLES>
301.58
6.6
3.12
1.1
4.87
0.71
-0.19
-4.36
0.08
-4.23
0.68
0.15
-0.04
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.702

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
