7706761
  -OEChem-04192419363D

 42 45  0     0  0  0  0  0  0999 V2000
   -6.1795    2.9746    0.4056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    1.5737    0.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -1.2376    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.8117    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -0.9582   -0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    0.3922    0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -0.3672    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.0641    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.0752   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887   -0.3200   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.6002   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.5739    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.9521    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -1.8928    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.2812    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    1.8621   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332   -0.9473   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.1409    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    1.2163   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869   -0.1700   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    0.3080   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.6328    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483    1.4266   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -0.9265   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764    1.3088   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -1.0443   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5701    0.0732   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -2.3483   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.5376    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -2.8548   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    1.0269    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    2.9449   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -2.0297   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    0.6478    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.2584    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.8068   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -0.6548   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    1.3183    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -1.8410   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402    2.1697   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1216   -2.0057   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6042   -0.0187   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7706761

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
81
61
51
102
140
45
116
19
82
110
66
137
47
57
13
93
58
29
111
69
99
128
42
88
44
117
77
141
123
70
28
71
9
59
68
46
100
75
91
49
83
132
50
98
127
23
120
3
33
22
113
5
97
26
25
32
94
24
122
15
101
107
119
130
133
126
10
114
85
52
118
40
7
103
72
129
18
67
95
34
131
76
2
14
96
4
37
73
31
60
63
139
121
30
74
106
89
112
11
20
21
105
108
90
142
12
80
115
36
53
62
16
38
27
109
84
136
87
8
41
17
65
138
86
6
64
56
35
104
135
39
78
124
54
134
55
125
79
48
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.23
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.34
19 -0.15
2 -0.08
20 -0.15
21 0.12
22 0.57
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.55
7 0.05
8 0.33
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 5 8 9 10 rings
6 21 23 24 25 26 27 rings
6 7 11 12 13 14 15 rings
6 9 10 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0075988900000001

> <PUBCHEM_MMFF94_ENERGY>
82.7695

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13045943503888172739
106641 1 8214140751149234246
10669705 176 18411419518579096327
10670039 82 18411696561682625889
11135609 127 18339923848810276468
11135926 11 14908184144988030829
11315181 36 18260548927552824187
11409948 35 16515954858738069498
11719270 70 17989485195753989798
12082328 90 18272087184935998151
12643181 29 13614233802845556629
13540713 5 17272306642671266714
13668630 136 15195278751550735101
13673619 4 13039187000514396163
13685833 64 10375872974122161458
13968360 50 17775006756658107950
14150022 121 12396567517346114711
14344974 52 18187644743868642527
14617042 71 13696168340428413374
15183329 4 18413107251452133249
15247644 1 15267348410236383196
15301273 46 13407070371337646466
15352257 5 10447927269662486661
15461852 350 18273214231620487103
155225 1 17676485030752760781
15690457 1 11743838058148336060
15716309 27 9583519815143598443
1577012 14 18261107431703592881
15979999 66 17918272073352959400
1754908 1 10809347762740685484
1754911 235 18411132537749555773
1818759 1 13038907750156385357
18335252 114 18410291428518598500
19301679 30 11819533919747395224
195137 175 18410860949265444241
19611394 137 17896896533233751003
19841028 212 10447386306222017964
2026 5 13757814572451933364
20505436 4 17821720646277887331
20721686 124 18343023260161742014
21150785 3 17704354376728338071
21267235 1 8502386521080725034
21585482 111 18042401332035266317
21792934 111 18413383251754309632
21792961 116 18130794455434616939
22224240 67 13045943520783342105
23576562 1 18268427026105913837
246663 6 13326856638530730863
249057 3 16558744650421649212
33532 11 11023833859926909828
335352 9 18341620322305296134
3383291 50 11959726092673805045
3633792 109 18412550890712039626
3711267 37 16950290593707042644
395649 100 18188207715202799251
4073 2 18186804686446289931
4093350 32 15792003459893493144
4098825 35 18338795620001829183
4325135 7 18343301470038958710
437795 83 18343023242786401129
474113 269 18338516323666138970
5385378 56 16153700995178324482
5758199 1 17385441020618123611
5937810 71 18271811164832413457
59682541 35 11386369257526530750
5969126 39 14692575390574192603
636775 8 18340764958342219423
6691757 9 15357704106853726761
67123 10 18408322203193089271
9953998 17 10953457428079188309

> <PUBCHEM_SHAPE_MULTIPOLES>
539.67
31.63
2.05
0.9
6.25
0.84
-0.03
10.51
11.36
1.41
-0.03
0.39
-0.01
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.917

> <PUBCHEM_SHAPE_VOLUME>
296.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$