9801
  -OEChem-06181316513D

 52 54  0     1  0  0  0  0  0999 V2000
   -1.3358    1.5159   -1.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.4651   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.4245   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.2420   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.3461   -1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -1.0061   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.7077    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    1.5555   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.3304   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.6129    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.5854   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.4250    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.7053   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.2019   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.6060    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.9838    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.9302   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.6469    2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -3.0502   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    1.4236    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -3.6625   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    1.1460    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4769    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.1127    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -1.1176    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.7037    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.2408   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.4668   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.2439   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.9564   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3228   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    2.4634   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    1.4359   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.5917   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    2.0186   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    3.3450   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    2.3893   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.0379   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.0346    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.2621   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.4156   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -0.8958   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    1.9410    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.4078   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.4301    3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -3.6195   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    1.8084   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -4.7094   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.3174    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -2.4354    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3925    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -1.7960    3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  2  0  0  0  0
 13 40  1  0  0  0  0
 14 20  2  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 24  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.9
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
32 0.36
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15
6 -0.14
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 10 15 16 23 24 25 rings
6 6 11 13 17 19 21 rings
6 7 12 14 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000264900000008

> <PUBCHEM_MMFF94_ENERGY>
67.9072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17968654909284649181
11578080 2 18270688545947762273
11582403 64 17176251163853894581
12160290 23 17769077279549093238
12363563 72 17024048106136433801
12422481 6 18408317779429677858
12553582 1 16951151507448827769
13034934 17 18408886230650383230
13583140 156 16951385737611397988
13726171 33 17026321771244028149
13994607 96 16915092078222222064
14020679 6 17257652214373390928
14114207 22 14060052653663087577
1813 80 12613031631137730048
19734167 9 18055941984522538379
20600515 1 17312825952947707013
20603629 256 18059295336020353711
21202864 24 18268992175309170838
21315764 371 17702680980894024451
21756936 100 17060060388816143192
22182313 1 18335986372225076902
23419403 2 18194695769460220902
23559900 14 17605281661890091190
25222932 49 16376108223022924883
392239 28 17416132908908991691
469060 322 18268135638819405279
484985 159 16227980727790716538
5080951 261 12037375751737858548
563151 74 18059019376361906313
56638632 33 16305965548675729506
57527293 21 17968105230278453184
57527585 103 17053827372961647106
59554788 248 18334574685041436116
59755656 520 17560527304191893022
633830 44 17203330043960849600
9862522 239 18338788026494596022
9981440 41 18123159382324911277

> <PUBCHEM_SHAPE_MULTIPOLES>
509.51
9.25
3.2
2.98
2.3
3.78
-0.69
-4.4
-5.59
0.99
2.04
-2.15
-1.08
3.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.905

> <PUBCHEM_SHAPE_VOLUME>
281.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$