37838
  -OEChem-04182421383D

 50 52  0     1  0  0  0  0  0999 V2000
   -0.4947    1.0842    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.0515   -1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.4847   -1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    0.2430    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.8379    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.1460    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    2.2100   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.0910   -0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6560    1.2388    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.5678    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    1.2628   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.9648   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -1.3080   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.3965    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.0736   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    1.4296    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.1478   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -2.2799   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.5598    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    0.2642    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.5611   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.8411    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -3.8417    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.9977    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.2076   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -0.7112    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    2.9613   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.1964   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    1.1241    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    1.1920    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    3.1580    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.1671    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    2.1900   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    2.3051    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    0.5629    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -0.8629   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    0.0203   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    2.3504    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    1.4622    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.7586   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    1.0037   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7939   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.0884   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.8030    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.6441   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.1317   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.2841    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -4.3393   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -3.0587    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -4.8386    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37838

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.28
12 0.66
13 -0.14
16 0.27
17 0.27
18 -0.15
19 -0.15
2 -0.68
20 0.27
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -0.81
42 0.4
43 0.15
44 0.15
48 0.15
49 0.15
50 0.15
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 5 6 7 9 10 rings
6 13 18 19 21 22 23 rings
6 4 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000093CE00000008

> <PUBCHEM_MMFF94_ENERGY>
53.6527

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18341608239681804873
10382601 240 18335980865945302767
10692045 39 17702646793291777330
11112662 9 18412539942318052042
11370993 70 18410293631425079161
11421498 54 17632581509258012601
11578080 2 17342081947729264240
12035758 1 18338791222752241306
12553582 1 17546449977496128599
12596602 18 17631752525489781187
12633257 1 18262784290163314248
12788726 201 17615133621193260550
13032168 30 18199741626030745599
13083527 12 17971730208535907755
13140716 1 18408040706203803402
14178342 30 18335432270131001625
14223421 5 18193838146000584333
14251757 17 14261345907789364928
14341114 328 18060135461836071209
14787075 74 18058723757704539601
14863182 85 18260843569960650983
15338160 23 17619337045952485680
15848700 24 9223236243174536528
17138139 8 17624941175077562255
20028762 73 18271516537953646894
20197701 30 18337662109360093218
204376 136 18409445929266263808
20511986 3 18058996325504777493
20567600 347 18409731759376788187
20645477 70 18264761070224851719
21049683 118 18054198167586067496
21054139 6 18270386317757519415
21197605 99 18191876823853360723
21421861 104 18196658389099343865
21524375 3 18412256268412979480
21731228 192 18409165541174501722
221357 26 10447934953854409971
22224240 67 18339071687635995145
22956985 138 17607235468541834730
23419403 2 12773304168242768940
23558518 356 17692236852331366389
23559900 14 16628006010718827933
239999 70 18059303071477785605
298252 57 16702299087757503452
33824 294 18409168779659080963
34934 24 18060415820611784805
3797600 57 17560794407875741657
392239 28 18271249447101115323
427121 178 18412543227936261706
4340502 62 18408890650794086507
465052 167 17385443215525766368
474 4 18342460369498481432
5104073 3 18265625282454704945
58807428 26 18335410284014182482
59755656 520 18339917225421475708
633830 44 18131072632013646212
7097593 13 17766008194455497929
7364860 26 18197218044549091406
81228 2 17829029250649050712

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
8.7
3.69
1.48
9.26
4.3
-0.21
-6.86
2.43
-2.46
0.62
-0.14
0.14
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.664

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$