49839583
  -OEChem-04262417483D

 74 79  0     0  0  0  0  0  0999 V2000
    7.1808   -0.6282   -0.7936 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    2.9196    0.6417 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    3.3101   -1.0847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    2.5380    0.7432 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -4.2342    1.0499 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404    3.2506    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -3.6435   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944    1.0255   -0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052    0.7557    0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    1.3505   -0.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    1.2297    0.9404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.5234   -0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -1.6529   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    2.8273   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9980    4.1836   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    2.9780   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052    2.5087    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020   -0.2932   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342    2.0435   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647   -0.2611    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1979    2.0747    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788    0.9944   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    0.7864    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.3437   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8442    1.7859    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848    0.7972    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    1.0244   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -0.9593   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.4020   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -1.5817   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.9010   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.4202   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3807    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.6861    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.4710    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.5144    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -2.8149   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.5039    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -2.5441    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -3.1853   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -2.1956   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -3.8825    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -4.5237    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.8724    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5839    2.3867    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713    4.6347   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787    4.8910   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468    2.8879   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    2.6177   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3403   -0.6319   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -1.0425   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717    3.0341   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7946    1.8569   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014   -0.0725    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2270   -1.2511    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    2.8276    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    2.4154    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    2.0061   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    0.4901   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1762   -0.2050    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2024    1.0219    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.8413   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5107    2.8220    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3027    1.6649    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6306    1.6273    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -1.5021   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    0.9252    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -2.5904   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.9596    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.2768    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.4569    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1513   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -5.3094   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -5.9142    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  2  0  0  0  0
  7 37  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 62  1  0  0  0  0
 11 26  2  0  0  0  0
 11 33  1  0  0  0  0
 12 31  1  0  0  0  0
 12 37  1  0  0  0  0
 12 69  1  0  0  0  0
 13 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  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
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 68  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 41 72  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
 43 73  1  0  0  0  0
 44 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839583

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.08
10 -0.49
11 -0.57
12 -0.55
13 -0.57
14 -0.1
15 -0.2
16 -0.2
17 0.63
18 0.27
19 0.27
2 -0.34
20 0.27
21 0.27
22 0.41
23 0.27
24 -0.14
26 0.44
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.12
32 1.16
33 0.23
34 0.3
35 -0.15
36 0.31
37 0.54
38 -0.15
4 -0.34
40 0.09
41 -0.15
42 0.19
43 -0.15
44 -0.15
45 0.1
46 0.1
47 0.1
48 0.1
49 0.1
5 -0.19
6 -0.57
62 0.37
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.57
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 12 donor
1 13 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
5 1 11 26 33 34 rings
6 13 33 34 35 36 38 rings
6 24 27 28 29 30 31 rings
6 39 40 41 42 43 44 rings
6 8 9 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
02F87DDF00000004

> <PUBCHEM_MMFF94_ENERGY>
110.234

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
10055352 69 18272367624519706715
10190206 1 17989494039539259544
10209105 3 9943537297384257908
10920273 25 18408891754606417628
10930396 42 16226043405804132365
10952577 141 18202283636262532094
11409948 8 18187655717605107851
11421887 45 18267848632047247172
11828042 163 18410299134481374836
1200032 147 18260823787958925634
12013929 112 14333127451964118649
12124843 1 17988918964655908052
12838863 1 8574717896685414120
131240 88 18408604768980554504
13947947 74 18201714089951429048
14040221 97 18411133607339090565
14664723 55 18409736166846573364
15152005 290 18409164438027516902
15152005 77 10665214944003784840
15198563 99 17697577141753912918
15419008 91 17606109599400525887
15685185 35 18408882975028223702
15890870 6 18411136957239312952
19302320 297 17968094257549888540
19304671 126 16773219791277963946
20609170 85 17459173107722826477
20766409 102 18411696604568618885
21057603 238 13470394597089920933
23569943 247 9150880716430997437
3918712 181 18410000045089226876
3986486 107 17417809586863015166
44802255 64 17559958895742027190
4516262 110 18335408050425798478
5776283 40 18341607179241491408
6204607 403 18270967851987412569
6673363 416 18196931282510130406

> <PUBCHEM_SHAPE_MULTIPOLES>
838.63
42.81
5.78
1.47
2.94
4.18
-0.02
-61.23
-5.83
10.46
0.11
-1.28
-0.35
-3.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1819.2

> <PUBCHEM_SHAPE_VOLUME>
463.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$