11954070
  -OEChem-10191916513D

 44 43  0     1  0  0  0  0  0999 V2000
   -4.3619    2.8723   -0.0533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252    5.0442    1.1162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    1.1937   -0.7165 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.4815    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.5745   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    3.7387   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.1543   -2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4561   -1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -1.0119   -0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -2.8795   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.9335    0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -2.0457    0.8493 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -0.4687    0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.9046    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3591   -0.5599    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -0.7960    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.5017    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.7093   -0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8334   -0.7170    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.9377    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.9711   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6107    0.3182   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -2.9389    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    3.3129    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -2.2957   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -1.2349    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -1.2685    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    0.4447    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.7857   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.0437   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.5051    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1713    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0968   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -1.7156   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.4961    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    3.2456    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -0.6482    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -1.1344    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -3.2363    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -3.8170   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    2.7656    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    4.6757   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    0.5186   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -0.6162   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 44  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954070

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
59
71
33
26
81
27
62
22
8
80
6
16
21
73
78
69
18
82
75
45
32
72
48
70
36
35
34
44
20
56
65
24
13
83
29
47
74
2
42
28
30
25
51
43
66
49
61
77
68
10
40
57
9
64
15
67
60
11
12
79
14
38
39
31
53
37
17
63
23
19
85
41
84
7
54
76
5
58
55
3
4
52
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 -0.57
11 -0.73
12 -0.73
13 -0.99
14 0.36
16 0.06
17 0.23
18 0.33
19 0.57
2 -0.29
20 0.57
21 0.51
22 0.66
23 0.36
24 0.58
25 0.66
3 -0.46
33 0.37
35 0.37
37 0.36
38 0.36
4 -0.57
42 0.4
43 0.5
44 0.5
5 -0.57
6 -0.68
7 -0.65
8 -0.57
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 donor
1 12 donor
1 13 cation
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 22 anion
3 9 10 25 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00B6679600000001

> <PUBCHEM_MMFF94_ENERGY>
35.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.17

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17901096422717893690
12788726 201 18334283271642563587
12954195 1 18411980230580132954
13540713 5 18043518431020953818
13617811 41 18337383954499272870
14508225 48 18338225076931272325
14556957 393 18334862761472402229
15876981 60 18334862761794129543
21033650 10 18192176874837276630
21120745 212 18411142454708229145
21641784 216 18333739030376272764
22182313 1 17702643550058296760
22907989 373 18338222787434096423
249057 25 17967249794069980360
25147074 1 17968645017927103810
255183 451 17837208539313869623
266924 1 17967801722473247706
266924 87 18337663118963108123
283562 15 18408597050798262499
46194498 28 17774441706924068456
5171179 24 18128807720007775937
5486654 2 18268701711562716657
5969126 39 18342165704771890503
7237137 82 18411700980306739345
7808743 9 18265614286415429528

> <PUBCHEM_SHAPE_MULTIPOLES>
466.05
14.14
5.24
1.49
23.52
5.09
-0.15
-1.69
-3.96
-12.51
0.03
1.04
0.22
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.685

> <PUBCHEM_SHAPE_VOLUME>
288.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$