4814099
  -OEChem-06191315503D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.4599   -0.4512    0.9347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -1.8969    0.5758 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.5877    0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    1.0435   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.8560   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.3272    0.7719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    2.7094    0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -2.5949   -1.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -2.6697   -1.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.5928   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.9559   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.9269   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.9020    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.3451    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5742   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -0.5495    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -2.0721   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.8855    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.7443    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    3.7358   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    2.3479    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    3.1143   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    3.1261   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -2.4635   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.6211    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -0.0694    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.4699    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -1.8425   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -0.0118    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    4.4943   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    4.2083    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    0.9928    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    2.2117    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    2.6374   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    3.5923   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.6609   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4814099

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.05
11 0.43
12 -0.15
13 -0.15
14 0.29
15 -0.15
16 -0.15
17 0.53
18 0.18
19 0.57
2 -0.29
20 0.44
21 0.69
22 -0.29
23 -0.3
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.28
32 0.37
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.73
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 3 8 9 11 17 rings
6 10 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0049751300000001

> <PUBCHEM_MMFF94_ENERGY>
32.0923

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 17689165509003443321
104564 63 18408884036180797916
10675989 125 16395477370498270823
10688039 33 18113337501104859853
10708813 3 17836924869032922197
108634 29 17978505334740421047
12293681 4 18186803608208629562
12422481 6 18194704600445881753
12553582 1 18337104691430323416
12633257 1 17969772154373096842
13075007 39 17825412884070219859
13122387 1 17402327075453072845
13140716 1 18050000296900343112
13402501 40 18266170631104775117
13583140 156 17897433124303775115
13965767 371 18057581318158287266
14363568 33 18047491189601394913
19930381 70 17688297306948945415
20621476 7 18410862066262766337
20764821 26 18337959969858961189
20905425 154 18411984624336847652
22182313 1 18127971906370754390
3052486 1 18117561734853357446
4409770 3 16613949703276544438
474 4 18341054119980879259
484985 159 15511606919348264626
5283268 108 18336835203538271195
5312544 6 17257088702127394039
7832392 63 18052815046931381858

> <PUBCHEM_SHAPE_MULTIPOLES>
441.52
7.86
4.72
1.3
2.96
4.6
-0.03
-2.29
-2.14
0.42
1.72
0.18
-0.34
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.317

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$