57925516
  -OEChem-04192420263D

 76 79  0     1  0  0  0  0  0999 V2000
   -8.9296   -1.2058   -0.1970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2397   -2.0716    1.6743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -2.9792   -0.2209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    3.4124   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -2.3130    1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.2539   -0.6797 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0012    0.8917   -0.3960 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9664   -0.9477    0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    0.4163   -0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    1.5385    1.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.9813   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.0552   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.2147   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.9619   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    1.7602   -0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5428   -1.1076   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.3529    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    0.2810   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.8351    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.4241   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.5713    0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2355    2.4092    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.9186   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473   -1.2846    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.6940    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -0.3494    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    0.2877   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    0.2951    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -0.5176   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -0.5101    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -0.4253   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.6625    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233   -0.9165    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    4.6952   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.4797   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    0.8440    2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423   -1.7747    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    1.3603    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.6035   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    0.8487   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.9265   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -2.7914   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.6597   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.7545   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.5700   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.9705    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.4729   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.0395    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.1552    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.8869   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.8773    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.3131    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.7434    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -2.1629   -2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.9422   -3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.6115   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    1.7942    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.6643    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    3.0539    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.0382    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    3.6667   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.8066   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    0.5872   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.6026    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464   -0.8290   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -0.8095    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    5.4222   -0.2077 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    4.6527   -1.6558 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    5.0177   -0.2336 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8257   -1.3659   -2.0215 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -1.4130   -2.4309 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -2.4781   -1.1640 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.0564    3.3444 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.6747    3.3058 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.0727    2.5310 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.1619    2.0499   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 34  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 31  2  0  0  0  0
  9 38  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  2  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  ISO  8  67   2  68   2  69   2  70   2  71   2  72   2  73   2  74   2
M  ISO  1  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
57925516

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.34
10 -0.62
11 0.27
14 0.27
15 0.27
16 0.27
17 0.27
18 0.3
19 0.3
2 -0.34
21 0.41
23 0.28
24 0.54
25 -0.14
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.17
32 0.17
33 -0.14
34 0.28
35 0.14
36 0.14
37 1.16
38 0.47
4 -0.56
5 -0.57
6 -0.81
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.81
76 0.15
8 -0.66
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 9 acceptor
3 9 10 38 cation
6 25 27 28 29 30 33 rings
6 6 7 14 15 16 17 rings
6 8 11 12 13 18 19 rings
6 9 10 26 31 32 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
9

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0373DF8C00000001

> <PUBCHEM_MMFF94_ENERGY>
112.9216

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18202281415806611519
10674148 151 11527948950493694966
11146851 88 17676213498230058763
11991303 11 16558452154944090652
12098696 120 9871756784655873203
12120059 9 13190336894561386296
12373685 5 16515958182018914373
12522641 126 18044380649805712868
12596602 18 18188770540226895456
12643181 29 8502652597529443812
12977781 61 15649555028245550914
13008946 282 17096096921182764308
13560911 23 17894916213270120489
13692114 37 18261678168517936074
13782708 43 18194405489911752198
13811026 1 18341331119986269669
14118638 360 18187363190559530635
14849402 71 17060051618219080144
15183329 4 16588030086697916514
15326923 82 17846492665696252175
15728490 51 18410009974452540214
1577012 14 17895479111910248320
15840311 113 18335706083540483236
17686467 74 18410293644732253505
19315958 150 16988576663208857887
19611394 137 18341335569023677763
21130935 74 18189050906949394090
21223535 225 13840537420731220551
21772528 278 15626218031326268421
22149856 69 17987535761695179107
23559900 14 10881982595761382158
24771293 8 18202008728944730073
249057 25 17386019355239501077
2747138 104 18413110575983680019
3383291 50 18260271875659998587
3418910 222 18341059565809999980
3633792 109 16225767423911043719
397830 11 18272090448409529445
4149490 64 16733843020212842307
437795 51 17989481940252487104
4403749 210 18340480085127947077
4461854 278 17989211481646098551
474113 269 14418398989434232896
563151 40 15841541994515471742
59682541 35 18273216430195278147
6004065 56 16588029030436570894
6086070 43 12035738638879595365
6126387 218 15140952972300613151
6523845 18 17749390322850364702
6697151 62 14562537279659308182
9689198 14 13830129520196597866

> <PUBCHEM_SHAPE_MULTIPOLES>
723.56
26.98
3.22
1.8
0.95
2.85
-0.12
-6.13
-8.08
5.72
0.29
-1.81
-0.36
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.708

> <PUBCHEM_SHAPE_VOLUME>
406.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$