34055
  -OEChem-05072422123D

 49 50  0     1  0  0  0  0  0999 V2000
   -3.3045    0.0547   -0.2111 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.4081    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8579    0.4604   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    1.5003    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.1443    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.0037   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -0.8294    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -0.3244    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.9260   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -1.2665    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.1846    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.8898    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    1.0020   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.8770   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    2.2685    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -3.1819    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.9520   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -3.1692   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.2185    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -3.8216   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    3.0601   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.4546    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.4515   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    1.5100    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.5720    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.1677   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.1982    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -0.9473   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.0136   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.8494   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.5220    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.7427   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.8706    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.8911    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.6953    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -0.7783    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    2.9623   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.9310   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    1.3471   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -1.3994    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.1709   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.4026   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.4013    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.6897    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.8325   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -3.6659   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.0821    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -4.8271   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.8008   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
34055

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
9
15
7
8
11
6
14
5
4
1
12
2
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -1.01
10 -0.14
11 -0.14
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 0.5
20 -0.15
21 -0.15
4 0.5
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 0.29
6 0.5
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000085070000000A

> <PUBCHEM_MMFF94_ENERGY>
85.864

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 17905610995379919898
11578080 2 17389141942555793041
116883 192 17693094067668382860
11833330 49 17472982796497184754
121448 382 17912920883392969876
12173636 292 18123468546950310021
12532896 13 18051692445416744310
12549972 3 17532675467685009297
12553582 1 17836949805518714163
12707595 3 18119257159955539539
12730499 353 18338247045841862041
12788726 201 17252875953179319146
13004483 165 17545308688347073930
13134695 92 18192419780221776598
13294875 104 18200301225946794512
133893 2 18262531303044762224
13464514 151 18335432226711999072
13533116 47 18410290282152291855
13681431 1 18194409896415724810
13878862 14 18118666744277474845
14004458 79 17187297764115511038
14022347 108 17618516380417002579
14178000 15 18124595271522359208
14178000 22 18123464149199236696
14347424 109 9294998142485767701
14955137 171 18412256208631960994
15163728 17 17315670449505110860
15463212 79 17831848415410896872
15502722 9 18409451383937870827
15842332 3 17917711267325682753
17134986 127 18339079414440377132
17539 30 17042884591134877006
17980427 23 18054477301773919955
1813 80 17911524185920070582
18186145 218 17986128502438626208
19591789 44 18267025144728241666
20567600 347 18262801907306668354
20600515 1 17901649484886232482
21033648 29 18196653123275071944
21120745 212 17549279034189461094
21304303 172 17479170864933755800
21304303 282 17551755507572961628
21524375 3 18266745868727015032
22393880 68 18343023319620233941
2255824 54 18413105035238789870
22907989 373 17256530145814331772
23114952 82 18262519191390202021
23366157 5 18187929439089656203
23419403 2 17397325663673573826
23557571 272 17241909738210884067
23559900 14 18268421352839166027
238 59 18341059595989639930
298252 57 18118123804053776864
3060560 45 18337672039477813108
314173 41 18049725118425407003
3729539 64 18265923335883547046
394222 165 18334569187651939904
458136 41 18338245958645462659
495365 180 18341319050811903569
5845 1 10981199402853146322
5895379 119 17485937332716913529
59755656 520 18122903394084841204
6138700 20 18338245869395629238
621550 34 18191605218721441747
633830 44 17916046704867739481
6442390 28 18121787384991477407
6443956 14 18123183507150483514
7364860 26 18411418367332350784
7399639 24 18264208191959228713
7615 1 17774447062452745009
7808743 9 17616255123170305576
81228 2 17257379539979374778
84936 182 18413671318013175017
9841814 1 17970906661425821803
9971528 1 17983282738691303403
9981440 41 18265886033407233793

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
7.48
4.55
1.4
9.66
2.01
0
-4.98
-1.04
-6.11
-0.16
0.08
0.2
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.326

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$