178030
  -OEChem-05072415323D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.8525   -0.9615   -0.3112 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6113   -0.0444    0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.6418    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5862   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.2757    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    0.1630    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.9253    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    1.4931   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.4285    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.5321   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -2.2372    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.4198    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.7775    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.3106   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    0.1356    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    0.1094   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -1.6813   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -1.2051    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    2.3075    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.6786   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    2.5017   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -2.3956    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -3.0705   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.2859   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -0.1081    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.6006    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.9871   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -1.8615   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -0.4950   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178030

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
13
15
7
17
6
3
9
14
12
16
4
10
11
18
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 -0.29
11 0.27
12 0.47
13 0.26
2 0.58
21 0.15
3 -0.71
4 -0.23
5 -0.42
6 0.27
7 0.41
8 0.14
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
3 3 4 12 cation
5 2 3 4 5 12 rings
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0002B76E00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1166

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18264787501390229356
10608611 8 18410848875970268505
10751810 167 18186807945908917054
11543360 7 15068628222501373594
11769659 78 18409442617782915267
12032990 46 18413110550187521606
12916754 54 18341615957669054899
12932764 1 17530953662081759241
13296908 3 18411416241128379888
13675066 3 17989199344020240874
14144814 61 18334570222417219904
14251710 61 18412549833443449710
14325111 11 18409727382710135233
14965852 173 18410291406547623441
15536298 74 18411979191519885056
17804303 29 18411984637190172229
17834072 33 18408328804657991756
17834074 16 18341333314255777750
18186145 218 17894905247990941917
19107657 162 18202562852545334966
19422 9 18410578430595602821
1986462 14 18408605833583882710
200 152 17775555443114068845
20281475 54 18411704313190687942
20645477 70 18411694430466042134
20871998 184 18272652398258206015
20871999 31 18335149669904631558
21267235 1 18409175411088728947
21501502 16 18337112362152282101
21501925 9 18337659906437522264
221490 88 18337115673793360202
22485316 2 18337106779127125642
23463225 33 18408884035784840710
23559900 14 18343013351486468808
2748010 2 18337662113618429357
2871803 45 18261382408236911963
5104073 3 18412261757017194248
58051976 100 18408885122675538263
7364860 26 18268992154045947928
77779 3 18411139143024180116
8809292 202 18335143102530429227
93112 12 18408882923388408541
9709674 26 18336829813465422106

> <PUBCHEM_SHAPE_MULTIPOLES>
263.21
7.88
1.93
0.69
4.51
0.32
0.04
3.19
0.66
-1.24
0.15
0.25
0.08
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.455

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$