4793
  -OEChem-04262405183D

 36 37  0     0  0  0  0  0  0999 V2000
    6.0954   -1.5119   -0.4078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.1516   -1.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.2072   -2.0940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.5859   -0.6324 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.2983    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    0.5520    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.7248    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    3.2096    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.8878    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.0997    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.3879    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.9670   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    2.2148    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.2703    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.5095   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -1.7572   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.8749   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    1.7927   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.9651    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    2.6446    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -3.8181    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -0.5425    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    1.1285    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.9536    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.2025   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -2.8330   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    2.3022   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    1.6245   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -3.4817   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -2.7910   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    3.6120    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    2.1384    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    2.8147    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -4.7851    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -3.3119    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -3.9887    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.12
11 0.53
12 0.08
13 0.78
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.28
19 0.28
2 -0.48
24 0.15
25 0.15
26 0.15
3 -0.68
4 1.47
5 -0.23
6 -0.55
7 -0.55
8 -0.57
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_CONFORMER_ID>
000012B900000001

> <PUBCHEM_MMFF94_ENERGY>
31.8806

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.335

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18199766755683849988
11036077 3 18263088721687194867
12549972 3 18129934697697572465
12553582 1 18337099077855313514
12596602 18 15482381049630773326
12633257 1 18261943055750181115
12788726 201 18055632811348838344
13533116 47 18197490930229332055
14251757 5 18335423426255301460
15880784 105 16845281774498647846
20286276 3 18264498458064120160
20645477 70 18270389628602330726
20681677 155 18410573946560211730
221357 26 18338794623902005175
221490 88 18192436479381716610
23402539 116 18272364240069607678
23559900 14 18266448996408683665
335352 9 18339644438641339684
4214541 1 18412262826886166605
5104073 3 18412258458746236736
543358 83 18410576150147414160
5486654 36 18334303088626675459
559249 180 18272084951073170535
59755656 520 18260545607327131839
9709674 26 18266171923710466287

> <PUBCHEM_SHAPE_MULTIPOLES>
417.13
11.85
3.76
1.15
3.87
0.85
0.34
1.28
1.9
-3.22
-1.57
-1.64
0.67
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.62

> <PUBCHEM_SHAPE_VOLUME>
258.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$