42850
  -OEChem-10091909263D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.6969   -4.2285   -0.4009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.4996   -0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.7522   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -2.5199    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -0.3979    0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.4149    0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1308    1.8949    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.4771    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.2624    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.2788   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    0.4096    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    0.6799   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.8256    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.0361    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.3064   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.0604    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.5038   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.4634   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    1.4844   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.0970    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    2.2903    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    2.2236   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    3.4264   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.6222    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.1834    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.6637   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.1268    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -1.1376    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    0.4673    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.5672   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.2866   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.4738   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.2796    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -2.1180   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    1.9728   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  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
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
10
20
13
18
30
24
29
27
14
7
19
9
22
15
16
4
17
12
28
26
25
3
23
8
21
6
11
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.66
11 -0.14
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 0.14
17 0.14
18 0.35
19 -0.15
2 -0.43
25 0.15
26 0.15
3 -0.57
35 0.15
4 -0.57
5 -0.48
6 0.36
8 0.28
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 2 6 7 8 10 rings
6 9 11 12 14 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000A76200000001

> <PUBCHEM_MMFF94_ENERGY>
81.6284

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18263662760724253252
11578080 2 13669791184223980289
11582403 64 16593878397852530053
13911987 19 17976549316915075606
14614273 12 17907855455136460504
14817 1 16370738002005591243
15309172 13 18409451383938039881
15490181 7 18335418006228224058
15881359 60 17314215851534959893
16945 1 18265039237581138129
17357779 13 17406253912496543119
18219364 16 18410019840050058416
18981168 100 18058160820609575632
19765921 60 17772723147983857529
20511035 2 17894916204473626026
20600515 1 12083982988228310526
21501502 16 18193555803809465648
21524375 3 18259976080855452040
23419403 2 17682434401290129042
23526113 38 17322106724544399795
238 59 18046037429297249005
25 1 18337670810964198448
2748010 2 18336272326726043680
3060560 45 18338786802344163557
350125 39 18337952415006089074
495365 180 18192690294563566021
5845 1 11549152748213450017
77492 1 17417238819689443425
81228 2 17758677037320701762
8272917 22 18126570007792017065

> <PUBCHEM_SHAPE_MULTIPOLES>
370.29
4.29
3.46
1.69
1.09
4.77
0.02
-2.96
0.06
-0.14
0.27
-0.95
-0.48
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.11

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$