66872341
  -OEChem-04192407023D

 50 54  0     0  0  0  0  0  0999 V2000
    0.3142    1.6202    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.6519    0.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.5726   -0.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.3711   -0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -0.6941   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.7583   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.4248   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    1.9830    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.6581   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    1.8720   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656    0.5247    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -0.8185   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    1.3203    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.5748   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -1.4020   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309    0.7482    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -0.5921    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.0207    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.0118    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -2.3511    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.3331    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.6725    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -1.6636    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    0.6092    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970    0.3466   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    0.8271    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    0.3020   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    0.7824    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    0.5201   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    2.8777   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    2.0813    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.4886   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.9049   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    1.9434   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    2.7078   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -2.3326   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8161    2.3669    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -2.4456   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0747    1.3581    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4294   -1.0160    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -1.4954   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.0395    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -3.1473   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -3.7089    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -1.9456    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.1949   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    1.0313    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    0.1025   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    0.9521    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    0.4866   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66872341

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
136
57
82
168
77
169
89
67
60
124
40
177
47
73
103
108
14
90
99
33
85
101
52
133
97
176
143
12
56
24
42
138
156
181
45
17
128
142
78
144
172
152
43
160
155
19
140
148
63
166
150
107
151
75
34
58
105
18
153
21
139
79
83
80
146
135
54
114
147
9
157
50
36
13
162
132
29
112
109
46
38
35
178
87
179
111
37
76
104
121
141
174
31
55
26
93
129
163
3
164
91
127
27
145
134
94
102
68
131
53
170
30
39
159
119
8
81
126
25
161
41
48
15
88
115
158
137
66
69
100
154
44
175
5
171
70
96
59
117
122
28
86
173
71
20
22
125
64
118
95
11
10
72
62
167
110
65
180
61
23
123
6
1
130
113
165
92
106
84
120
149
116
74
2
98
32
51
7
16
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.3
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.17
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.66
36 0.27
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
6 -0.18
7 -0.33
8 0.18
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
1 5 donor
5 4 6 7 11 12 rings
6 11 12 13 15 16 17 rings
6 18 19 20 21 22 23 rings
6 24 25 26 27 28 29 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03FC641500000004

> <PUBCHEM_MMFF94_ENERGY>
89.1325

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.927

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333730204503458739
10050765 1 18122343480488506032
10299344 5 18410012134709664107
10319688 140 17631178485620286606
10670039 82 14476969956397368739
11135926 11 18337098025514843727
11315181 36 13695586646788798853
11409948 35 15338291042662746917
11638347 137 15357691973397048224
11724838 91 18040152924991510326
13914758 101 9871752394798201375
14118638 360 18336543820040444401
14123256 10 18334013899946456756
14251764 18 18410291411317376851
14394314 77 18411421675191061137
1454969 45 18260831513971457980
14617045 38 18413106164878479186
14933364 13 18202563973125428872
15301273 46 17346602962921530973
15347591 1 18045496422300236660
15392192 104 17418375801382582767
15461852 350 13695875830593365906
15728490 51 18410291445640549351
1577012 14 18272081687151525407
15773216 30 18270126700329217246
16992610 120 18336839671480802030
18335252 98 18335422357035434531
18608769 82 18413103987303485114
20105231 36 17917998286514862078
20567600 234 15213021562077246374
20771845 171 17458634385579700230
21049683 271 18334859445584413788
21095086 128 16415477168783888231
21344244 181 17489597753777555678
21792961 116 16487260928412628648
22149856 69 18339928104003983176
22224240 67 18187080672269452010
24771293 8 18409451358938298053
249057 25 11602823441376559583
249057 3 9727630609436287825
335352 9 18411695484056830213
335507 130 18333453153453904293
34797466 226 17704072906743005036
4073 2 18187086169358489187
4258327 124 16951144966324406134
4325135 7 18259423030959890580
4461854 278 18129671927837595071
45377200 153 16558178428157421431
5028188 123 17846498192448847892
5104073 3 18196923392702180323
5381727 24 18259701191313969370
5758199 1 18408603664746996922
59682541 35 18259986002187824953
6081469 158 13045935803760962188
6394761 36 12607406589426115948
9663363 56 16443061708776598565
9689198 14 17632577162550576626

> <PUBCHEM_SHAPE_MULTIPOLES>
570.12
29.12
1.95
0.98
1.95
0.74
0.11
-4.64
-0.88
-0.2
-0.12
1.44
-0.11
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.076

> <PUBCHEM_SHAPE_VOLUME>
301.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$