47002695
  -OEChem-06192423233D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.5615   -2.9475    0.4715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -2.7097    0.9303 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    1.2300   -2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.5716   -1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1331   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    0.3532    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.2388    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.4327   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.7343    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -1.9516   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.9152   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.4080   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.6462   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.6387    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.1149    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.1076    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.3456    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -0.8981   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -1.4082   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    0.0684    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    0.3055    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.0237   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.1164    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -1.9864    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.0339    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.2565   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -2.3510   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.2966   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    3.2401    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    4.0658    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    2.7234    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.7719    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.5766   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.7228    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47002695

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 0.23
11 0.54
12 0.09
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.15
18 0.57
19 0.35
2 -0.46
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
4 -0.57
5 -0.66
6 -0.55
7 0.3
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 6 donor
6 12 13 14 15 16 17 rings
6 2 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CD344700000001

> <PUBCHEM_MMFF94_ENERGY>
50.2586

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18197782094257039118
114674 6 17831013898975851691
11578080 2 18115848742835087700
12403259 118 10663824057467668351
12553582 1 18272363234836582335
12596599 1 18119246160549439282
12633257 1 15769768070014113294
12824470 246 18335137570506881405
14787075 74 18266738163925483808
14863182 85 18265048214400241114
15042514 8 18198351662992323465
15099037 8 18336548222461115396
15375462 189 18409458007035982345
16752209 62 18195517091740207629
20291156 8 18410290298382867995
20442098 301 18122344580152971850
20600515 1 17916030057654037304
20602899 9 17398367751208963388
20626108 58 17386822024296835072
20645477 70 18125147493248855671
21250096 35 18412256251259646407
21421861 104 18268145538471304025
21634736 98 18335426733939307958
2255824 54 17977101593684387565
23184049 29 18343012285585863288
23503958 8 18198622133983117018
235170 7 16589137402677480431
23559900 14 18129657475118727156
23598291 2 18116170907967431140
238 59 16370730343910220698
314173 41 18337953505975202847
339767 52 18337657642541708446
58807428 26 17263856775863921033
633830 44 12902088853098058479
6433294 58 17904483261701890299
7970288 3 18341895216317053991
88748 71 18261112976348648955

> <PUBCHEM_SHAPE_MULTIPOLES>
375.03
8.12
3.76
1.32
3.74
0.07
0.06
-9.04
0.49
1.58
-1.14
-0.87
0
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.907

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
