22394368
  -OEChem-05052417513D

 38 41  0     0  0  0  0  0  0999 V2000
   -7.2379   -0.8679   -0.9641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -0.0206    0.5764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    0.7727    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    3.5199   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    3.3052   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.5586    0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.0853    2.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.7022    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.6663   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.9695    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.3880   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.8598    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.6588   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.7637    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -1.8420   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -3.0138    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -3.0074   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.9289    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.2489    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    2.7678   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.2755    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.1354   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.6513   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.9563   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.6621   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    2.0307    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.4810    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    1.0285   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -1.8510   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -3.9400    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -3.9170   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.3697    3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.6068    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -2.9641    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -0.0930   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.8101   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    4.4614   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.3709   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22394368

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.12
10 0.44
11 -0.24
12 -0.14
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.08
20 0.81
21 0.14
22 0.04
23 -0.15
24 -0.15
25 0.16
28 0.15
29 0.15
3 -0.02
30 0.15
31 0.15
35 0.15
36 0.15
37 0.5
38 0.15
4 -0.65
5 -0.57
6 0.05
7 -0.41
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 acceptor
3 4 5 20 anion
5 2 22 23 24 25 rings
5 3 7 14 19 21 rings
5 6 8 9 11 13 rings
6 8 9 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0155B60000000001

> <PUBCHEM_MMFF94_ENERGY>
44.5801

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17629777673246047806
10498660 4 14201409256895455391
10764073 3 15434762236509231744
10928967 22 17417251077980313719
11069576 57 18131066030611937558
11315621 136 18339923839144214703
11497681 19 17985271760460824398
11582403 64 17173198077993998888
11720765 8 16155096202636175546
12403259 327 15839019525989535226
12553582 1 18118142281098010258
12661589 4 17201629181451937271
12730499 353 17749394823057549977
13009979 54 17773612524358070706
13083527 12 18264194843485566568
13533116 47 18339922714605704727
13911987 19 17752237009555973638
14537116 161 17242147108547896727
14863182 85 17917135200357887026
15664445 248 17986102140093244921
17818456 19 17844257224622363169
1813 80 18341327782385249779
19026451 147 18410007728363803978
20388580 30 18342455919901436395
20626108 58 18271240508804855186
20645477 70 18334861644770361411
20775438 99 18117263960233899491
20775530 9 17485087392827559070
21304303 94 18411699932583210523
21599406 157 17973135574398699551
23559900 14 18341888623810577975
238 59 18114752619619113330
25222932 49 16699465753687727255
2838139 119 14348370084639648750
3004659 81 18131351903951377583
338550 245 17916596328043783599
3472631 163 13046242579530774671
34797466 226 17895468241933266623
46194498 28 18187078481683189701
495365 180 17458339788185059824
5281201 14 18186793665480313789
57527295 17 17532654533544681818
57816373 69 9222141112931523457
59682541 52 18262224595963460343
6438754 60 18262795160208192043
70251023 43 18335705992216930885
7471813 234 18263084319187194444
7808743 9 13262982726607751030
8988823 20 11023832782095469837
960060 61 18412824711808907527

> <PUBCHEM_SHAPE_MULTIPOLES>
492.64
11.5
3.19
2.08
23.18
1.23
-0.67
-6.62
5.73
-5.4
0.79
-0.33
0
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.34

> <PUBCHEM_SHAPE_VOLUME>
271.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$