56013691
  -OEChem-04252412553D

 66 68  0     0  0  0  0  0  0999 V2000
    6.5224   -1.7780   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.0283    2.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    0.1039    2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.7546    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -0.8005   -0.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    0.5131   -0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -1.0985    0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -1.1669    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -2.0167   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    0.8307   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -2.6877    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.7448   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.9281    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -1.0163   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489    0.7115    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890    2.2217   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    1.8372    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    3.3448   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    3.2110    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.0743    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071   -0.7809   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.4265    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.7631    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -0.6483    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -0.8741    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9181    0.3406   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    1.6029    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4733    0.2066   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506    2.7313   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9172    1.3349   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8060    2.5973   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -2.6993   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    0.0924   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -3.7093   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.7764    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -1.1542   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -2.7001   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -2.5101    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.9576    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    0.0036   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.9232   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    0.7418    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489   -0.2551    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    2.3203   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762    2.3398   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    1.7319    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328    1.7533    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    4.3123   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    3.3448   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142    3.3748    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    3.9899    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.0679   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.2537   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.0124    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.4103    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.1096   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -2.5120    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -1.7191   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8399   -1.7624   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -0.7390    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -1.7549    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793    1.7222    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639   -0.7711   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1646    3.7141    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3492    1.2308   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517    3.4758   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 58  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56013691

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.3
13 0.27
14 0.27
2 -0.57
20 0.27
21 0.69
22 0.06
23 0.57
24 0.69
25 0.44
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.81
5 -0.73
52 0.37
53 0.37
58 0.37
59 0.37
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.49
8 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 10 15 16 17 18 19 rings
6 26 27 28 29 30 31 rings
6 4 9 11 12 13 14 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>
15

> <PUBCHEM_CONFORMER_ID>
0356B37B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1168

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.927

> <PUBCHEM_SHAPE_FINGERPRINT>
10029044 110 18260831492702914693
10429389 143 18409731755529908253
10533779 1 17773310348578796816
10533779 47 11891328721151978637
10577160 103 18342177765562602665
10917259 128 17095514059924273525
11421887 45 17751063723682254261
11456790 92 13767926814645081063
11578821 258 18413675708045193249
11761917 87 8358263656785669645
12522641 24 18187360984033401202
13668630 136 12031786938112588987
14344974 52 18408603683066101999
14400156 413 18413107243474582696
14429380 56 18131915962238242094
14444916 359 10015865375472584517
14675020 138 15719392811317091162
15183329 4 18337389319973208955
15350500 55 18408886256319934013
15604295 49 18335138705022287293
16991971 28 13758071913637713163
16993089 31 11167945744935557953
1754911 235 17632581552028310740
1818759 1 9583519832207416545
20105231 36 11096166335881847621
2026 5 10591777471315479652
20982279 24 9150898329358972965
21344244 181 10015589389832973716
21362857 166 15553897594470376132
21772523 7 18270101509391113781
21781051 124 11095879401817061176
22864921 267 16153698805288160010
23389318 12 16845287237786290527
23522609 53 15983448216524161874
306946 40 18260823804716392133
397638 5 17676485051547121477
437795 160 17458913759731886971
4403749 210 18337957899901736179
4516262 110 18273499001222073278
4625314 4 18343306950866387934
5028188 123 13326859924423702323
5937810 71 18270123406125723945
6289498 60 16877946018887319253
636775 72 18186520978492513637
636783 224 17821725014212154629
636783 248 14707222037209115070
6475588 51 18189616052001031581
9937071 3 8574435305344325980

> <PUBCHEM_SHAPE_MULTIPOLES>
595.45
38.01
3.41
1.83
26.45
2.2
0.01
35.82
6.53
-4.69
0.29
0.73
0.2
4.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.649

> <PUBCHEM_SHAPE_VOLUME>
339.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$