46942956
  -OEChem-04192422443D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.2092    2.2052   -0.7357 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892    0.2562   -0.1933 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -1.9725   -1.6689 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -1.7627    0.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -2.0572    1.5338 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -2.7483   -0.5064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.7135    2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.6619    0.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.5806    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1403   -0.1174    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.0572    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.3826    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.3089   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.3931    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.2545   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.0785   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.1836   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.1616   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.2336   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -1.8814   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.3851   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.0956   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -1.3709   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    0.6319   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.8723   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -1.7107    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.0969    3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.3111    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -0.6359    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093    1.2756    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.6652   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    2.7923   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    2.1236    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.9657    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -2.7666   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    3.0806   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.4790   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    2.6653   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942956

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.14
11 0.2
13 0.17
14 -0.15
15 -0.15
16 0.05
17 -0.11
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 -0.14
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 1.16
3 -0.19
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
4 -0.34
5 -0.34
6 -0.34
7 -0.68
8 -0.57
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 7 acceptor
1 7 donor
1 8 acceptor
5 1 8 11 13 17 rings
6 10 14 15 19 20 23 rings
6 16 18 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02CC4AEC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.2712

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14764620911654203418
10447042 23 18334857238423994876
105312 117 15213290972121609571
10622 236 18270666696911564487
10693767 8 18262224603936813619
11545043 162 15338296562281394068
11796584 16 17917437578787115535
12107183 9 17981620259972656264
12236239 1 18341897411239533209
12523318 42 17346596357135222763
12596602 18 17489871523329086218
12633257 1 17202784668791960545
12839892 36 17703794690965893110
12895836 83 13479142305986454338
12925494 130 11382739700814035475
13004483 165 18343297076551665533
13533116 47 18411982481417413080
13544653 18 18186814577644812476
13782708 43 14475867154888395836
14251752 14 18410852136620261285
14347332 77 18262232227171110292
14429115 67 18343026579431911134
1454969 45 18334580183660007716
15119646 104 18342178856193872383
15163728 17 13479677687146137207
15183329 4 18409445899728702013
15188451 53 17917987252891285226
15250474 111 18343303673605595006
15420108 30 17692821384954633585
17349148 13 18202009845092790949
17857418 61 18412826884856565800
18222031 100 18273224101276134476
19958102 18 16733257976193373359
200 152 18411425046075561577
20028762 73 18343582907063486838
20511986 3 18270952544116703652
20645477 70 17967537895690826376
21049683 118 15262887570908331059
21304303 282 17129310741218105313
21521239 73 18188202204374175459
21728266 224 17989489623685183065
21756936 100 8142075459960219056
22061861 79 17748827431627993839
22079108 93 11024106547020718173
22224240 67 12247681574276526357
23522609 53 18126316166182040041
23536364 44 17458890553775471885
23559900 14 17845929762196680921
23569914 152 16958401532213917031
23569943 247 17969216746751675323
23622692 118 18409445856774033388
2838139 119 12829474996186198959
2871803 45 17748547030984061392
3004659 81 18408321086327454006
314194 84 18338525230283052952
3411729 13 16701163361308587640
3472631 163 11314025768679710955
34797466 226 15502669229295199134
3729539 64 16805875183201239763
3882209 13 16448374376494285466
4015057 19 18114188591465993985
46194498 28 16155415288124090709
463206 1 18336266824741419498
5104073 3 17130995424827554067
5283384 97 18334572430473930666
5326457 24 18342740710608795399
559249 180 18343300349817534703
59682541 52 17676472939660485095
960060 61 18041003968350337532
9709674 26 18040445382279153328

> <PUBCHEM_SHAPE_MULTIPOLES>
491.7
15.44
2.59
1.5
0.21
0.47
0.76
8.41
-3.95
-2.67
-0.6
1.53
0.15
-2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.834

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$