57918537
  -OEChem-04252412333D

 46 48  0     1  0  0  0  0  0999 V2000
   -4.4844   -1.4801   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -2.0990    0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107    2.2558   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.6818    0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -2.9257   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.3707    1.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -0.7833    0.1220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4809   -0.7544    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.5838    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.3896    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    1.2386   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2077    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.6567   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.6369   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.3253    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    1.2620   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612    2.5172   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    2.4864    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.2975   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.2683   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.5580    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    3.1411    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.8748   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    3.2233   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    2.3131    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -1.3637    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.2155    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.2158   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.8864    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.7830   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    0.7087    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.2856    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -1.5266   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838    3.0288   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462    2.9725    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.2817   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.9757   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.2543    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    4.1370    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -4.9031   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    2.7385   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    3.8377   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    3.9205   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    2.4771    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    1.3812    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    3.1279    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57918537

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
177
7
97
180
110
129
173
161
163
6
48
144
142
81
140
178
47
138
141
30
79
147
123
139
36
103
86
68
55
128
164
90
57
19
127
125
58
35
20
62
60
12
106
80
53
182
56
101
66
116
33
157
3
104
134
63
42
77
98
96
172
107
46
162
84
171
102
137
152
100
17
72
156
21
155
29
87
78
175
174
117
99
153
25
27
76
4
50
168
93
43
59
70
5
114
154
121
44
41
51
135
148
170
61
95
83
49
183
82
67
108
89
16
26
64
136
2
124
31
65
91
176
94
10
131
120
23
118
166
105
113
179
130
34
11
119
181
146
126
14
39
40
71
169
24
92
28
122
38
133
22
88
37
115
160
45
32
132
159
15
167
75
18
158
85
151
8
145
69
73
13
149
109
111
52
54
165
112
143
74
150

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.41
11 -0.15
12 -0.15
13 0.31
15 -0.15
16 0.41
17 -0.15
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 0.16
22 -0.15
23 0.47
24 0.37
25 0.37
29 0.4
3 -0.84
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
5 -0.62
6 -0.62
7 0.42
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
3 2 4 10 cation
3 3 6 16 cation
3 4 5 23 cation
6 4 5 10 13 15 23 rings
6 6 14 16 19 20 21 rings
6 9 11 12 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0373C44900000001

> <PUBCHEM_MMFF94_ENERGY>
94.6343

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.816

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18411146818057684097
10928967 22 9727631713533461997
10937287 8 18412262831002364039
11135609 201 18412831317542657195
11408170 253 17978247263468937068
12107183 9 18261659447045169418
12422481 6 17530961354336538588
12633257 1 15936417779018529367
12769317 202 18343295942453056569
13590594 115 17545326280485600299
1361 87 12247382524072374013
13785724 45 17976249141999112594
13878862 14 17973710399497960285
13911852 28 9223228537939923625
13965767 371 18040429988894760222
14251764 30 9223234048293605408
14251764 75 18270968938613611913
14347329 18 18339921614535174400
14420673 8 9006787509812930821
14429114 114 18268429036626115321
14790565 3 18337112379543310444
14848178 96 18340767040303358211
14950920 106 14851896875996847501
15188451 53 13334737981366255833
15803439 3 16702023106038339956
1768 210 18341317964596660573
17810953 82 18336830771073953646
19246450 95 17390189708644245936
19304671 126 17774736250658579445
20238998 120 17762900957790820494
20691028 202 18127978503920972345
20715895 44 18337386028788472785
20775438 99 9509447855748681965
20982279 24 14925594882283264928
21033648 29 17170118037324568165
21302155 148 18334298690400984989
21307412 95 9295025522390323227
21401589 2 18260838111399953659
23559900 14 18195809561754542531
245318 6 17896057583580345549
270888 7 18411417310696815817
2748736 6 18411692192877998440
2838139 119 18200870798744807176
3459 39 18340753932037037656
34797466 226 14835250223102810875
376196 1 18412266129474145194
5104073 3 18113900450794687195
5219985 13 18411984680092509134
60123966 16 17981881952561915503
6034566 193 18336561511274656121
6058803 2 18270381799542484663
633830 44 18341331093984942215
636775 72 18053659467931394760
6371009 1 18191018104965430589
7808743 9 18338233885608659154
9849439 229 18409171012868040535
9896288 288 17971760119395662986
9981440 41 18335143128321748243

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
17.01
4.73
1.15
2.01
1.78
0.06
-22.31
1.37
-1.17
-0.23
0.28
-0.73
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.154

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$