749798
  -OEChem-05261304413D

 49 50  0     0  0  0  0  0  0999 V2000
   -0.3300    0.3047    0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    3.4088   -0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.4414   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.4268   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.6698    2.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.6710    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    2.0134   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.7110    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.0710   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -1.3670    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.0496    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.4255   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.6952   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    4.3062   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -0.8277    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -2.5072    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.8093   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8003   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -1.4373    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -3.1168   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.4024   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -1.2470    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -2.5819   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.3486    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.8707    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    2.3100    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.7974   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    1.3816   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.2659    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.4732    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    4.7241   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    3.0436   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.5604   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    5.3445   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    4.0715   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    4.3057    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.0498    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -2.9346   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.1154   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -1.0927   -3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.0236    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -4.0083   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.4985   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.4125   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.0302   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -0.6302    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.7752    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -2.0112    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -3.0573   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
749798

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.84
10 -0.14
11 0.07
12 0.1
13 0.27
14 0.27
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.81
20 -0.15
21 0.37
22 0.37
23 -0.15
24 0.48
3 -0.62
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
49 0.15
5 -0.56
6 0.37
7 0.27
8 0.51
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 4 cation
1 5 acceptor
3 1 3 9 cation
6 10 15 16 19 20 23 rings
6 3 9 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000B70E600000006

> <PUBCHEM_MMFF94_ENERGY>
104.4348

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16691541332493974985
11833330 49 18408328795672554461
12160290 23 18048912652156676489
12293681 25 17630328532391380814
12633257 1 17632030705309152082
12788726 201 18260265256850949323
133893 2 17618529991363133609
13583140 156 18058431146278531450
13681431 1 17905896121294915273
13899415 180 18196078053318852751
16752209 62 18260260828876934187
17357779 13 18202559605586690365
1813 80 18267602367010897083
20600515 1 18197795473042879011
20693207 138 17486244165085165990
21285901 2 18201174178160469951
21304303 282 17903891406512565629
2132832 1 17968384536787543612
22182313 1 17703211997665198304
23402539 116 18341614841115000295
23419403 2 17703493485168069401
23557571 272 18342741823326896385
23559900 14 17417815109679651819
4409770 3 18337946801773671869
57100710 210 18410855456202810630
6442390 28 17765455153245349465
7471813 234 18187369886666486564
81228 2 18340223941788882649

> <PUBCHEM_SHAPE_MULTIPOLES>
469
8.85
4.09
1.81
5.96
5.18
0.16
-4.12
-0.54
-6.94
-1.22
1.51
-0.12
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.487

> <PUBCHEM_SHAPE_VOLUME>
263.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$