70176123
  -OEChem-05032422593D

 65 68  0     1  0  0  0  0  0999 V2000
   -2.9027    1.0783   -0.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    2.5352   -0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    1.3495    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.0235    1.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    0.8372   -0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.6723    0.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.6739   -0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    1.5134   -3.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.9739    1.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.4035    1.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4984    1.2975    1.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6260    2.2400    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155    0.3240    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    1.0170    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    0.3317   -0.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2028   -1.1677   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542    1.4547   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -2.1268    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.8501    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3920    0.6213   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -3.5782    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.0292   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -4.4089    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -4.0897   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.8026   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -5.7513    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -5.4320   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.6124    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    1.1617   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -6.2628   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    1.7528    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    0.9453   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752    2.1096    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    1.3118   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    1.8949   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    2.0097    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.7201    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    3.0549    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    2.7025    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    0.7122    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446   -0.5687    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.4265    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -0.0374   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.8868   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.6194    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -1.4471   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -1.3436   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -2.0330    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.8173    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2347   -0.0522   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073    0.0221   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.2596   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -4.0211    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -3.4516   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    2.0219   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    0.9599   -4.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.3438   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -6.3980    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -5.8302   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.8365    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -7.3078   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    0.4898   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530    2.5678    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    1.1431   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    2.1841   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 52  1  0  0  0  0
  8 20  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70176123

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
22
23
69
161
73
142
135
93
77
52
169
68
105
157
34
153
118
79
78
134
115
30
163
162
129
41
45
167
60
97
117
80
147
91
42
63
141
35
36
15
50
32
99
8
83
146
46
100
148
102
166
114
120
158
104
90
143
70
27
131
33
132
65
3
107
111
74
155
25
53
98
66
110
150
39
12
89
144
13
101
92
16
88
125
116
75
61
51
133
168
138
137
119
29
145
126
113
156
123
121
139
108
9
109
6
59
76
43
4
124
165
24
10
82
85
128
47
72
87
11
58
106
38
130
56
151
154
7
136
149
28
18
140
48
31
84
152
94
20
127
19
122
86
26
49
44
71
81
17
164
62
64
57
2
159
67
40
14
37
55
5
112
103
54
160
96
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 0.3
11 0.33
13 0.27
14 0.57
15 0.36
17 0.57
18 0.14
19 0.57
2 -0.57
20 0.33
21 -0.14
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.16
3 -0.57
30 -0.15
31 0.31
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.9
42 0.36
43 0.37
45 0.37
5 -0.73
52 0.37
53 0.15
54 0.15
55 0.36
56 0.36
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.55
8 -0.99
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
5 4 10 11 12 13 rings
6 21 23 24 26 27 30 rings
6 29 31 32 33 34 35 rings
6 9 22 25 28 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12

> <PUBCHEM_CONFORMER_ID>
042ECD7B00000001

> <PUBCHEM_MMFF94_ENERGY>
87.1601

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.157

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17761778364428352208
10940486 97 18119542174354496020
11007060 377 18060144275061340801
11062273 19 18048594816239980166
11062273 23 18119806069619023330
11135926 11 18410864248533440249
11136131 41 18261395515987262779
11991303 11 18262525913056309030
12516196 113 9295288313948273856
12522641 126 18339919291084960866
12758862 56 10015577290498890949
13540713 5 17771070385198580617
14068700 675 11240005529807480482
14068700 686 18189621548936171077
14150023 24 18333729113771838586
15183329 4 16917074339047826272
15230672 131 18410303510916028630
15775530 1 17536865577196055893
15927050 60 18342746234396407862
16090146 7 18198367159297839360
20505436 4 17845941736760121869
20609170 92 18260267444081838935
20771845 165 18042404626432671085
21792938 79 15409767167128205338
3103668 31 18122340457228000143
3388396 114 18272082752810057577
4017518 198 18339935869985700006
4046055 4 17692527132149419486
4073 2 18200038490619134688
4403749 210 18264772232364942577
44426701 170 17698714037568219847
4516262 110 18339930299529362993
45266715 3 18272660017503880382
504843 32 18188212112526481195
563151 97 18270410373600773921
59755656 520 18341617044432852752
6669772 16 18342189829788224454
6703917 75 18268733704320359016

> <PUBCHEM_SHAPE_MULTIPOLES>
672.79
23.27
6.76
1.88
2.8
20.89
0.91
-32.46
11.06
0.39
0.23
-3.48
-1.39
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1438.179

> <PUBCHEM_SHAPE_VOLUME>
370.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$