70231149
  -OEChem-05032419453D

 32 34  0     0  0  0  0  0  0999 V2000
    0.7202   -0.4392    0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.7409   -0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -1.4872   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    1.5379   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.5352   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    3.0057    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.6749    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.5436    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -1.6968    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -1.5593   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -2.7748   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -0.4472   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7465    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    0.8806   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    0.2822    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.9091   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    1.6099    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.0363   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.6373   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    2.6946   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    3.4835   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    3.4150    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.2368    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.3906    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -1.7649    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.7241   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -2.3932   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -1.7770    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.1567   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.0493    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    2.9426   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    2.4107    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70231149

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
62
51
36
57
32
11
42
28
50
22
14
27
16
18
13
59
48
46
19
54
37
20
64
34
55
33
43
38
39
4
49
44
1
29
45
58
21
35
60
5
24
17
41
9
53
61
8
40
30
6
3
63
12
56
25
15
26
47
52
31
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.62
10 0.72
11 0.16
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
4 -0.19
5 -0.2
6 -0.2
7 0.24
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
4 1 2 3 10 cation
6 1 2 8 9 10 11 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
042FA46D00000002

> <PUBCHEM_MMFF94_ENERGY>
54.768

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967806176628555296
10465860 228 18412265012686851736
10498660 4 18266738167697874101
10608611 8 18337388215322406595
10616163 171 18337112392343303025
10681291 71 18264782119427416148
10871710 139 17762340618569814613
11615756 256 18341616975650417097
12173636 292 17980194506992101724
12788726 201 16891751783185020430
13583140 156 17387111131768254915
138480 1 18194402195544455828
14026960 21 18408326605170369435
14123255 52 18267585886947270480
14250199 8 18339917100677383735
14415576 193 18412262822153271475
14648413 74 18337391534942119754
14787075 74 17827354690114020859
15342168 16 18409730690314949301
1601671 61 18339360743799636746
17134986 127 18339084899350815636
1741750 31 18124310768962937672
1798214 55 18339922739748364832
19591789 44 17473549530596446507
20671657 1 18411705357052415886
20681677 76 18189327983963580285
21065198 57 18266742381588461475
21524375 3 18263075686128843250
2255824 54 18339080389255820754
22854114 111 18411981330012626299
23558518 356 18339347673613690838
23559900 14 18266455413116405611
2637199 183 18263093248413932844
44154327 71 18409731806616205373
474 4 18408317800244787075
49207404 50 18261685851796788059
5048184 11 18339926038061695548
5104073 3 18334864883734898657
5939293 188 18265890251170216362
6333272 397 18408885161282680091
7097593 13 17824523210874348946
7364860 26 18411421674520485348
7808743 9 17906451383331333848
8199 26 18266177425442253068
9709674 26 18409732820661237819
9981440 41 18192987338780439922

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.85
3.48
0.76
5.63
0.11
-0.03
4.35
-0.84
-3.47
0.57
-0.22
0.1
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.269

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$