38360
  -OEChem-10091911383D

 33 33  0     0  0  0  0  0  0999 V2000
    0.3269    0.8837   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684   -0.7867    0.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.3998   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.2554    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    0.6006   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.7481    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.0931   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911   -0.0440    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.4720   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.8465   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.3773    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -1.2656   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.9580    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -0.3634    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -0.9633   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.1281    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    0.8354    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    0.9695   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.1569    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.3502   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.3573   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.4298    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -0.8318    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.6037   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -0.7783    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    0.5541    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337    0.6189   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.5723   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    2.4071    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.2963   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    1.6707    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.7449    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -0.1331    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38360

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
2 -0.9
28 0.15
29 0.15
30 0.15
31 0.15
32 0.4
33 0.4
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000095D800000001

> <PUBCHEM_MMFF94_ENERGY>
37.8895

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12535626089466679787
10354089 29 17704072897767727616
117890 112 16487264244765515891
12251169 10 18202279208483247110
12714333 28 11312055448263959531
13533116 47 17917997139779744439
13668630 136 14996285808086890059
1420 363 18040719169195494539
14251718 22 9583516517257554953
14252887 29 18342463603729888806
15242439 84 9367344842923554293
15475509 35 17459167635501305386
17834072 8 11169913879212240443
17834076 25 12823296797494634011
19141452 34 18336547209460997247
20605781 2 12031785864117167587
20645477 56 11959727171031770645
20645477 70 18411139104116526966
20767249 213 14045739327161890059
21267235 1 18341616976066927454
212847 35 17489306412158087544
22224240 67 18131060554950588426
23402539 116 18273491287302411117
26918003 58 18411983572481290707
29717793 49 14201394958791051762
300161 21 15626222399634756389
3060560 45 11314309434574876952
33824 294 18408884014679808546
4047638 21 12607404403741443052
42 15 18409731759592792949
42788 4 18342459249202476833
465052 167 18260547810265689410
5104073 3 18129370665170195195
5374978 207 18131633387270109305
59755656 520 13758068580701296485

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
14.96
1.17
0.78
21.18
0.05
0
-2.52
-4.51
-1.09
-0.01
-0.11
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.845

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$