185
  -OEChem-10181907093D

 24 23  0     1  0  0  0  0  0999 V2000
    0.8092    2.9227    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.2255   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -0.7502   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -1.6515    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.9417    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.2760   -0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.5695    0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6351    0.0212    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.0878   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.9646   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.3188    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.6221   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.0553   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.6161    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.9696    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.6660    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.7581   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    0.9001   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.1149   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -2.7094   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -2.6595   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -1.3476   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    3.8258    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -1.1132   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.57
12 0.66
13 0.06
19 0.37
2 -0.57
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 2 10 anion
3 3 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000000B900000001

> <PUBCHEM_MMFF94_ENERGY>
16.3749

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050004690515054812
11322862 65 17118060425633872086
18410436 195 18411692162786450776
20339313 130 18411992355325518019
20361792 2 18339929220658627791
20645477 70 18339354292706316271
20671657 53 18335413543831108403
20708731 107 18190192349957310533
20711985 327 18272930509716367330
20711985 344 17978795605852397266
20871998 22 18342456993849008154
21524375 3 17471569305359039048
22112679 90 17913803585251375384
23419403 2 17829565640414496028
23500284 214 10666101163149884654
23557571 272 18194954150666416634
449060 23 18129951057075625350
6049 1 17822010952070379963
7364860 26 18270681007652143784
81228 2 17977666407463419008
81539 233 18117553157429289956

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
5.16
2.61
1.18
3.45
2.11
0.05
-4.69
0.61
-1.75
0.16
-0.04
-0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.789

> <PUBCHEM_SHAPE_VOLUME>
140.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$