7019985
  -OEChem-12242200423D

 43 42  0     1  0  0  0  0  0999 V2000
   -0.0359   -0.1035    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.4956   -1.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    2.9061    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -1.8460    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.4748   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -2.0125   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -0.1803   -0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -2.0652   -0.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0980    0.4059    1.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -1.1257   -0.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.6412   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3092   -0.6440   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.0506    0.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3851   -0.0083    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    0.7393   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.0631    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.5490   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    0.7528    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.2260   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -1.5404    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681   -0.2717   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.0783   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.9907    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -1.3552   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    1.4615    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.4337    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.8405    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.4765    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    1.0520   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.4436   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.0531   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.2594   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    1.7724    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    0.4763    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -2.4575   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -1.9968   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    3.2722   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -1.7958   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -2.7451   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0806    0.2530    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126    1.0773    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982   -1.2126   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073   -1.6959   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7019985

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
113
58
104
59
85
76
106
30
62
57
158
131
153
159
116
12
2
101
45
123
71
89
96
23
128
44
55
78
148
33
94
17
18
105
81
157
46
121
100
39
134
119
7
9
126
77
98
151
87
80
13
27
79
68
29
47
15
110
50
86
139
99
52
74
112
90
8
136
144
32
56
156
97
132
88
60
117
145
102
51
111
21
115
120
73
130
138
40
49
155
109
67
31
75
103
95
69
125
118
19
147
35
141
142
127
61
38
83
160
135
16
154
133
43
20
65
150
54
124
37
93
143
91
22
92
24
63
66
137
108
5
129
122
72
48
3
114
36
26
42
149
107
64
82
25
10
28
70
14
41
152
11
34
4
146
53
140
84
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.85
11 0.33
13 0.36
16 0.57
17 0.06
18 0.25
19 0.66
2 -0.65
20 0.57
21 0.55
3 -0.57
30 0.37
35 0.36
36 0.36
37 0.5
38 0.37
39 0.37
4 -0.57
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.73
6 -0.99
7 -0.7
8 -0.8
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 2 3 19 anion
4 7 9 10 21 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
006B1DD100000001

> <PUBCHEM_MMFF94_ENERGY>
35.187

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16515404041159903577
10763959 59 17894906313602248749
11045977 3 17458632250268356241
12166972 35 18410857663789971289
12236239 1 18342457058742977073
12616971 3 18202558497564327349
13167372 99 18343588413190110385
13533116 47 18412825806635587112
14170010 4 18409445908456169640
14251764 18 18343300370828049978
14341114 176 18186523228648895705
18186145 218 17822281418597654496
18222031 100 14634867561413295557
21267235 1 18411985732338163499
212847 35 18059857298226339785
21315759 40 17988923388625151127
221357 26 18040433274344313940
23081809 10 17989207084041899061
23559900 14 17530972422852264825
3004659 81 18130793369197858532
4072396 5 16271927103809345126
4340502 62 11743836962958211900
465052 167 18335141968696122530
54446538 1 18412261727527695137
59755656 215 18040996203039416827
9999458 23 18259984881586625158

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
17.4
2.27
1.05
24.05
1.04
-0.09
-5.95
-0.62
-4.43
0.53
-0.46
-0.02
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.061

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$