3038495
  -OEChem-04242406493D

 62 65  0     0  0  0  0  0  0999 V2000
    3.9917    2.1111   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -2.2070    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.3832   -0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.3824   -0.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.7329    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.9717   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.6672   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -0.0507   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -1.8034    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.2523   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -3.3701   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.5645    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -3.9679   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -4.0277    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.7988   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.2648    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    2.7335    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.1996    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    2.4338    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.9161    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.6182    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3954   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.0156   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.2111   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.0043    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    1.8352    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    1.2143    1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    1.8316   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.0619    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    3.0505   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    3.6644   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.7391   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.7375   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -3.7192   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -2.4932   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.9857   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -0.1654    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -2.1069    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -1.9948    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -4.2681   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.9145   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0161   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -2.3932   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -3.3705    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.9794   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -4.4768    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -4.6554   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.6762    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.4599   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    3.7116   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    0.9686    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    3.1612    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    3.5015   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    3.4734   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    4.2017   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.4622   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -0.4602    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    1.6755    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    1.3704   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989    3.5598    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818    3.5201   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    4.6132   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038495

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.27
12 0.1
14 0.3
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.09
22 0.28
23 -0.15
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 -0.15
4 -0.84
48 0.15
49 0.37
5 -0.73
50 0.15
51 0.15
52 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
62 0.15
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
6 12 15 16 17 18 19 rings
6 21 23 24 25 26 27 rings
6 24 26 28 29 30 31 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
002E5D1F00000006

> <PUBCHEM_MMFF94_ENERGY>
98.2566

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 18125156027660733006
10675989 125 17981044111732388305
10838868 217 18190730956405493500
10904742 38 18336817607416221621
11059845 2 18339906209131198242
11112241 14 18268144267693753597
11374522 34 18410857689586739813
11399510 152 17749971993400425651
11479125 193 18200305508266551993
11828042 140 17605546657679337285
12422481 6 18187639220076645356
12655387 17 15647349516090519101
14251764 30 8790591646154423801
144659 39 18259977167550892688
14904385 31 18409448076861182028
14950920 106 17096364110944538842
15274700 34 17822868597442677071
15513586 35 17614014301081493433
1768 210 17917421034657500145
18393751 57 18334588962346606395
19246450 95 18264747949427109290
19304152 47 18117853306992687674
19309040 13 17131009589450191739
21033648 29 18261678060910781101
21223535 225 17340985390342518483
21302155 148 18340209721131202480
21388113 180 18337674105509868397
21792965 68 17774996947680791224
2748736 6 18201144490824371248
3459 39 18058724840400035674
376196 1 18340772533488389351
397638 26 18412820288151036960
4112364 45 18262792961095682355
4371632 12 18266739074711212485
437795 96 18410567418326771865
5047190 19 8862399668845113672

> <PUBCHEM_SHAPE_MULTIPOLES>
611.28
17.22
5.91
2.16
5.53
2.79
-0.29
-21.06
-4.91
-2.03
2.42
-0.3
-0.47
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.585

> <PUBCHEM_SHAPE_VOLUME>
338.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$