16073
  -OEChem-10171907373D

 25 25  0     1  0  0  0  0  0999 V2000
   -5.0500    1.4348    0.6155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.9895   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -1.0841   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.7192   -0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.1801   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.4882   -0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4094    0.9835    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.1632   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.4436    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.7030   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.8996   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.0877   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    1.6229   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.6027    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.4969    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.1259   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    2.0312    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.8460   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.7042    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.7488   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -1.3339   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.2842   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    2.0510    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.4359   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -2.2901    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  3  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16073

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.78
14 -0.2
15 -0.18
17 0.15
18 0.15
19 0.37
2 -0.43
20 0.15
21 0.15
25 0.18
3 -0.57
4 -0.55
5 0.12
6 0.48
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 3 acceptor
1 4 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00003EC900000002

> <PUBCHEM_MMFF94_ENERGY>
33.1174

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411136935769868141
10062212 137 18412255151600487911
10616163 171 18267306615262746934
10912923 1 18409447007265852651
12107183 9 17831857954422316552
12251169 10 18410852127560711142
13167823 11 18335700554962628306
13675066 3 17385725777018328877
13760787 19 18410014359893120134
13760787 5 18187079555113646887
14252887 29 16370721539612242760
14445660 50 18410577296581850876
15196674 1 18412265046967540271
15242433 33 18408606971987495396
15375358 24 17703793600360528765
15669948 3 18129658728721598870
18186145 218 17821444660231761622
19026448 5 18408039632450890502
19050596 39 18409164407203012666
19422 9 18334855039005256074
200 152 18201429325013776407
20279233 1 16200149893668270030
20281475 54 18335132133099474550
20645477 56 18343026575638239769
20645477 70 18113330899851019210
21065198 48 18409165536663405826
212847 35 18343019969461639128
22485316 2 18334573564002035204
2255824 54 18040437720146830270
22646028 1 18408037420537529746
23402539 116 18201993305833461453
23463225 33 18408602565424961302
23503953 91 18340477903036452274
23557571 272 17274554216806129949
23559900 14 17988935431322994558
300161 21 18411132554470624964
42 15 18113618958500534386
4214541 1 18412265046988678197
474 4 17751645596495988036
5104073 3 18410293626919011835
5374978 207 18342454829148580976
573450 72 18412818088616104083
633830 44 18412546522329483726
77779 3 18410576210129146332

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
10.69
1.72
0.84
1.48
0.14
-0.14
-2.15
-1.98
-0.01
-0.06
0.38
0.16
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.262

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$