2817468
  -OEChem-05251317323D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.7630   -0.1581   -2.6943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -0.0319    2.7535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.6834   -0.2834 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -3.3487    0.2143 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.4253    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.8736   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.5867    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.9503    0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -0.8127    0.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.0486    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.1920   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.2464    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    0.7277   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7819    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    1.0225   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.8901    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.3924   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.8719   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.6489   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.0126   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    2.4394    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.0649   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.9160   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.0129    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -2.8361    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.0040    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.0217   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    2.6098   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.3835    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2817468

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
25
72
32
44
67
8
38
36
58
28
23
24
30
45
50
74
65
34
48
43
68
15
7
70
4
69
35
42
63
59
62
56
5
61
19
49
14
51
29
73
6
60
33
64
20
66
55
47
26
53
11
71
41
21
54
18
57
22
27
39
31
37
16
52
3
12
13
46
2
10
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.12
11 0.18
12 0.18
13 -0.15
14 -0.15
15 0.18
16 0.5
17 0.05
18 0.71
19 -0.15
2 -0.18
20 -0.15
21 -0.01
22 0.37
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.18
4 -0.38
5 -0.28
6 -0.57
7 -0.55
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 5 17 19 20 21 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002AFDBC00000001

> <PUBCHEM_MMFF94_ENERGY>
66.1108

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340490057915271176
12035758 1 16732996301865652069
12236239 1 17917709059644024757
12633257 1 18336252510369172210
12969540 114 18261099764886276159
13994607 96 17988935512827276019
1420 369 8935003680900431840
14251757 5 17345178103400579583
14528608 73 18413103940385853517
14848178 96 18270398412375109144
15342168 16 18410009931565527855
17780758 139 13696127627805380252
17870717 6 14045743729329555085
193927 3 10807940396515410492
204376 136 18408886222192700475
20554085 129 16370715999479386665
20645477 56 18259704510395397598
21033648 29 18113617889433706652
21033650 10 15553906415890369346
212916 134 16370726998362572225
22079108 93 18410013247639210095
22122407 14 18196945374709369753
22182937 141 18339082721449144050
23227448 37 18339361979995740359
23366157 5 16483619230449209615
23559900 14 18272090479435052218
27216 239 17967532410685169443
312425 83 16127839412505151456
469060 322 17168984659157697127
474 4 18272652320495243622
621550 34 17823696361598854999
633830 44 18200317610856677327

> <PUBCHEM_SHAPE_MULTIPOLES>
414.95
12.77
2.65
1.76
6.32
1.69
-0.02
-10.68
0.9
1.45
-0.18
-2.19
-0.07
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.867

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$