101781610
  -OEChem-10091915093D

 40 40  0     0  0  0  0  0  0999 V2000
    5.7942   -0.2116   -1.2305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -0.1020    1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    1.4501   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.0277    0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.5563   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.2013   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.7476    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -1.3180    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.4793   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.0849    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    0.7028   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.1321    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -1.3358    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.0589    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    1.0463   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -1.3482   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.1574   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -2.6200    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    2.3436   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.1313   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2570   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.6761    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    0.2718    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -1.7098   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -1.0088   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -1.6644    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -0.6877    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -2.1971    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -2.4252   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.7674    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.5914    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.2467   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.0046    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -2.2865   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.7672    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -2.6157   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -3.4838    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.3204    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    2.5526   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    3.1869    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101781610

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.28
11 0.66
12 0.08
13 -0.14
14 -0.15
15 -0.14
16 -0.15
17 0.18
18 0.14
19 0.14
2 -0.36
3 -0.65
32 0.5
33 0.15
34 0.15
4 -0.57
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
3 5 8 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0611106A00000003

> <PUBCHEM_MMFF94_ENERGY>
52.341

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17604134948845973733
11724838 91 11819289870498881009
12251169 10 8646480821570220616
12553582 1 17703787016186467011
12670546 177 18411981355835047876
12730499 353 18186811265765818954
12788726 201 17345195502502707273
128620 24 18333732446143915315
12892183 10 8430322337465913796
13760787 19 18344143692094115671
13911852 28 9582706159655457512
14528608 73 18409448119820761396
14576447 43 18202284693531303086
15188451 53 12247381398796015509
15537594 2 18202850945977335111
15788980 27 18343021103195536607
15885798 251 10591776367750918738
16752209 62 17131547228976689043
17959699 21 18259983743204169581
1813 80 12967138215960359210
18186145 218 17603579721090464259
18222031 100 14764344955130537929
18915474 69 17846498162125509518
19862831 5 18343862212410838265
200 152 18202568367077420008
20281475 54 17704070711618928563
20645477 70 18272932691559922735
21637258 2 15554169165014955774
21709351 56 18408884048975815020
22393880 68 18412821399993652270
23184049 59 7997977860060147376
23402539 116 17821727230456540856
23402655 69 18412546487684544472
235170 7 17894621561306982599
23557571 272 17095821982797428843
23559900 14 17917703630499518424
23622692 88 8142077654994397896
2838139 119 17240768423703372036
2871803 45 18343022173006396776
29717793 49 17489877007659801692
3004659 81 18202001010614146774
3060560 45 18409731755746283550
314173 85 14979963574735621593
3545911 37 18260552208137912769
42 15 10807937067546530088
4921388 177 17603590759563013011
5281201 14 18260832600387213165
542803 24 17167583786595420084
543358 83 18268994189342910193
602551 16 14333125286709797028
633830 44 18334851719127528451
960060 61 17988915674209915821

> <PUBCHEM_SHAPE_MULTIPOLES>
375.27
12.76
2.08
1.23
2.89
0.38
-0.2
-1.86
-4.69
-0.93
-0.01
0.69
0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.465

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$