34903266
  -OEChem-04232402503D

 30 32  0     0  0  0  0  0  0999 V2000
    7.0477    2.0181    0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.8077   -0.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.7666    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -2.7441   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8065    0.2474   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.4480    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.9201   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.3362    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.4023    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    1.3663    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -1.4001   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.5938    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.6888    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -0.4703   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    0.5642   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.5335    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    0.4744   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284    0.4436    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    0.4139   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.6954    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6483    0.3220   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    2.4329    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -2.4649   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    1.6995    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -0.8362   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.6111   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.5562    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.4524   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    0.3975    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 -0.15
12 0.03
13 -0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.07
21 0.49
22 0.48
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.56
5 -0.56
6 0.23
7 0.04
8 0.33
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 3 6 7 8 rings
6 12 16 17 18 19 20 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
021494E200000001

> <PUBCHEM_MMFF94_ENERGY>
54.495

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821727269570565760
10299344 5 17846497032802259983
10411042 1 17978510829191379470
10595046 47 18131632261814415825
106641 1 18260833735070780737
11315181 36 18273498984047426785
12236239 1 17918275320969777985
12403259 415 18114740438859747005
12516196 113 18335138687235736933
12730499 353 18333733490290856370
12916748 109 18411419475507902636
13533116 47 18060417972342933642
13583140 156 17385725798318955961
14170010 4 18333450954462517996
15183329 4 16200436870503465380
15849732 13 18040436598458778991
18006028 8 8574713498934548943
18335252 98 18340210786341568979
19489759 90 16081089260307336101
20157964 124 18410293601718886890
20281389 69 18187361034876162516
20645477 56 18260824929992308420
21033648 144 18270105933460090652
21033648 29 18187629302401560020
21033650 10 16629150722461075392
21150785 3 15339120165426314112
21236236 1 18340204202246563423
21267235 1 18340208484428677622
21521721 280 18411985758556393115
220451 1 16917065551195975231
22224240 67 18260548922915309843
23198884 109 16917072165366495836
23402539 116 18060135414496290253
23536379 177 16272210760513442902
23559900 14 18200868591210946632
29717793 49 17489875921565494708
300161 21 18410852196812820952
335352 9 18412549795869932150
34797466 226 14549015507536694616
3545911 37 18409449198342745228
4073 2 18114467854850798794
4325135 7 18131632274873527645
4340502 62 17022903428084174594
5104073 3 18336541729383207242
542803 24 17560801022162261408
5758199 1 18342461435119252251
59682541 35 18040721406942079865
59755656 520 18411412926078889663

> <PUBCHEM_SHAPE_MULTIPOLES>
443.53
18.66
1.8
0.88
4.92
0.84
0
-7.43
-0.04
-2.3
-0.01
1.02
-0.14
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.61

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$