6090
  -OEChem-05032420193D

 36 37  0     0  0  0  0  0  0999 V2000
    3.1026   -0.0256    0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.9361    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.4083   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.2856    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.6955    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.1422    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.3628    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -0.2090   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -0.6608    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.9670    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    1.5107   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.7558    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -1.6449   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.1615   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    2.0240   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.1988   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.1913   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.4578   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.7422    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -0.8927    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    2.0619   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.4999    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.4701   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -0.0171   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8916    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -2.7338    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    2.1679   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    1.0090    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.9177    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    2.7029    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.3628   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.8728   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -1.8147   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.8031   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    3.0787   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.6184   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6090

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.3
11 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.03
25 0.15
26 0.27
27 0.15
3 0.27
34 0.15
35 0.15
36 0.15
4 0.18
5 -0.18
7 0.27
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 5 6 9 10 rings
6 6 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000017CA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.4997

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187919535064331661
10608611 8 18411417336656452264
10646746 165 18334573555839440024
11132069 177 18259701211544003109
11543360 7 17632283605867863829
11715629 250 18334287660887649092
12173636 292 18261385629340701191
12186901 62 18261120651359877871
13544592 145 18339647746035059366
15375358 24 18341326781895136256
1741750 31 18333726901504621251
18186145 218 18341054025401310816
200 152 16845575279530743238
20279233 1 18343023315610096322
20361792 2 15195564593654708650
20510252 161 18410011061453182785
20645477 56 18408605885144589264
20645477 70 17560808723381651406
20671657 1 18044927978909843771
21065201 7 18259987089342201162
21524375 3 17968935258726102883
21637258 2 15913028938467356031
22943178 12 18342182201983925874
23366157 5 17244416401183895651
23402539 116 18263628709980300775
23526113 38 18059851779166666178
23557571 272 18265335186481390658
23559900 14 18412825777155897690
23596394 208 18202293498324724726
2748010 2 17974837673920963659
2838139 119 15358794787802278815
4028521 119 18335416850850359845
474 4 16732703831086510898
5161694 15 18340778044004367406
5281201 14 18272375256602920460
6049 1 18339942496792670170
633830 44 18270954636093006349
9709674 26 18340487858633455158

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
9.22
2.11
1.13
5.27
0.09
-0.18
2.55
-2.28
-0.11
0.09
0.93
-0.2
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.37

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$