3032915
  -OEChem-04252403033D

 30 30  0     0  0  0  0  0  0999 V2000
    3.6870   -2.2237    0.4753 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.0236    1.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.7427   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -1.4546    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.2719   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.7166    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.5836    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.9933   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    1.3433    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.1668   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.1692   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.5897    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -0.2816    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.0759   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -0.3451    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.9144    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.3817   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    2.6424    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    2.0603   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    0.7583   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.5606    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.0234    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.6481    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    1.7308   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.9563   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217   -0.1064    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    1.2252   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    0.8288   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -0.8154   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.4830   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032915

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.38
10 -0.33
11 0.08
12 0.5
13 0.04
14 0.3
2 -0.73
23 0.37
24 0.27
25 0.15
26 0.15
27 0.37
3 0.03
4 -0.57
5 -0.73
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
3 3 4 13 cation
5 3 4 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002E475300000001

> <PUBCHEM_MMFF94_ENERGY>
10.6261

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.487

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17022625286138890908
11543360 7 17675927586219308436
12616999 72 18187083949545789474
12670546 177 17458348567367114902
13675066 3 16200428070067957745
14123255 352 8286190652695162534
14251710 61 18410852170426001275
14252887 29 17203604883444852320
14366163 111 16515402954200634620
14576447 43 18335143077324757430
14617045 38 18409175419520713291
15239191 94 18341323465911293367
15242433 33 18334295353131917247
15527383 91 13542463138587703990
17804303 29 18342738533455982517
17834072 32 8790302470322944154
17834072 8 18343579629886732509
17834074 16 18411414050895681547
18915474 69 18186520999212514518
19782 4 11314310563797704620
20281475 54 18337670823928052872
20645477 70 17988639735403793244
20871999 31 18113898230185740437
2215653 11 18343013377134817061
22169311 14 12967121723006406292
22485316 2 18410851057834325112
22950370 63 18409172090704293809
235170 7 16660355961462856478
23590187 173 11386360444053269942
239999 70 18130791183518447364
3004659 81 18115023001091197074
328317 168 14201403810908345020
351380 180 9799693688179127310
351380 3 18202002127094881294
42 15 14692574316478978684
548570 60 8142087558830389895
94968 8 18413951681204778786

> <PUBCHEM_SHAPE_MULTIPOLES>
272.04
11.33
1.77
1.04
1.78
0.61
-0.12
4.3
-2.41
-0.79
0.3
-1.27
-0.13
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.201

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$