2311082
  -OEChem-05042406393D

 35 38  0     1  0  0  0  0  0999 V2000
    1.5035    1.4712    1.4514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.5952   -1.7262 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.1891    0.7591 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3448    0.0256    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.8965   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.2987   -0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    1.7802    0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.9028    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.2685    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.2363    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.2458   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.8338    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -2.2834   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    1.7068   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.8817    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -0.1092   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -4.1757    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -3.6253   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -4.5713   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    1.5116   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    0.5292   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    3.1908   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    2.6497    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.9340   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.5321    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -1.5552   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.6496    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -0.8753   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -4.9123    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -3.9337   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -5.6161   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.9988   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.2544   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    3.8852   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    2.8581    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2311082

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 0.46
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.11
23 0.08
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 1.31
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.7
5 -0.76
6 -0.57
7 -0.57
8 -0.14
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 donor
1 6 acceptor
3 5 7 14 cation
5 1 6 9 10 11 rings
5 2 7 14 22 23 rings
6 10 11 15 16 20 21 rings
6 8 12 13 17 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
002343AA00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9774

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337401426410363253
105312 117 18410016520188155180
107951 10 18341897376579180207
1100329 8 18195525892334302218
11045515 52 17764023966603813419
11101153 10 17614003319446697388
11488393 25 17976835185706120259
11833330 49 18047183343793985771
12160290 23 18116693287886101305
12500047 106 18410296917428488148
12730499 353 18193565471855156873
12788726 201 18192414488785300827
12969540 114 18337386046106167677
133893 2 17617676357753963769
13540713 4 17916588790787811168
13681431 1 17257644522297375835
13955234 65 17905048050169631697
140371 6 16825305031196010139
14508225 48 17836077149857774911
15463212 79 18261100898551913760
15664445 248 16897384597954360397
15775530 1 17698701912131075305
15878777 1 11426847146722157539
167882 2 18047755901294167442
16988056 13 16749000521656042476
17357779 13 17769087183511484422
17539 30 18196929096403184487
1813 80 17618237537938804762
18785283 64 17975974259384737147
18915476 22 18050020895922236529
20600515 1 17107585846581325225
21033648 29 18412543202077735888
21120745 212 17759542340066072557
21285901 2 17914899974427644463
21304303 282 17906690930319634775
23557571 272 17906154506121111048
23558518 356 18044937028812228432
23559900 14 17910389821170153650
23598288 3 17606143867879066712
249057 25 17462276144100645108
27425 322 18343295947028437213
3057174 1 18267294344567030407
3298306 158 18191596241744212686
3729539 64 17908159689314022574
4015057 19 17346883355946453888
458136 41 18194965141419428057
59755656 520 18058751133614932321
633830 44 17986954059588197149
6442390 28 18410294692545751481
6669772 16 18270404858714838902
7399639 24 17337298032550633360
81228 2 18121213448833603011

> <PUBCHEM_SHAPE_MULTIPOLES>
464.07
8.72
5.49
1.47
8.07
6.91
-0.12
-10.3
2.59
-7.02
0.89
-0.16
-0.3
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.896

> <PUBCHEM_SHAPE_VOLUME>
259.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$