59322084
  -OEChem-04192423513D

 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
    2.1009   -2.2147   -0.5829 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
    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
    2.8423   -1.8351    0.7011 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
    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
    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
    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
    1.0680    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
    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
    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
    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   1  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
   -3.3942    2.8066   -1.5066 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    3.6667   -0.1551 H   1  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
   -5.8950    5.0177   -0.2336 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
   -4.1663    5.4222   -0.2077 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
    7.5415   -1.4130   -2.4309 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
    4.8860    1.0727    2.5310 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
    6.0063   -0.0564    3.3444 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  57   2  61   2  62   2  67   2  68   2  69   2  70   2  71   2
M  ISO  4  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
59322084

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03892EE400000001

> <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 13190336894561386304
12373685 5 16515958182018914373
12522641 126 18044380649805712868
12596602 18 18188770540226895464
12643181 29 8502652597534718564
12977781 61 15649555028250825666
13008946 282 17096096916893071764
13560911 23 17894916213270120489
13692114 37 18261678168517936082
13782708 43 18194405489911752198
13811026 1 18341331119986269669
14118638 360 18187363190559530635
14849402 71 17060051618213805392
15183329 4 16588030086697916514
15326923 82 17846774140672962847
15728490 51 18410009974457814966
1577012 14 17895479111910248320
15840311 113 18335706083545751492
17686467 74 18410574015918186849
19315958 150 16988576663208844903
19611394 137 18341335569023677763
21130935 74 18189332381926104746
21223535 225 13840537420720677535
21772528 278 15626218031326268421
22149856 69 17987535761695185603
23559900 14 10881982595766656911
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 17989211481651373303
474113 269 14418398989434232888
563151 40 15841541994515471742
59682541 35 18273216430195278147
6004065 56 16588029030431309126
6086070 43 12107796232922798045
6126387 218 15140952972300613151
6523845 18 17749390322845096446
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

$$$$