10868
  -OEChem-04192417493D

 37 38  0     0  0  0  0  0  0999 V2000
    1.1437    0.2654   -0.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.2651   -0.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.4052    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.4053    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.9602    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.4408    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.9599    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.4409    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.4437    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.9435   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    1.4436    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.9434   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.4005    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    0.4004    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0004   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.7774    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.7776    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -1.7152    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.8857    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.6885    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    2.3699   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    1.7148    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.8851    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.6888    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -2.3699   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -1.6786   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -2.3741    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.6835   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.8499   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.6788   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    2.3739    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -1.6835   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -0.8496   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -0.2740    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -0.7545   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736    0.2735    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    0.7547   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10868

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
15 0.6
2 -0.55
3 0.25
4 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 15 cation
6 3 5 6 9 10 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00002A7400000001

> <PUBCHEM_MMFF94_ENERGY>
6.9749

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17762056536458265330
12251169 10 18410855460128161894
124424 183 18131912645848399385
12500047 106 18408037420716981835
12670546 56 18411131441973764585
13167823 11 18411980269351045415
13533116 47 18410289186292605411
13760787 19 18412265051283593550
14252887 29 16660646241375140080
15375358 24 15791727520485774928
17834072 33 18410012160669424054
18186145 218 17967808344943091163
19107657 47 17632577136659421194
19422 9 18410577279845119306
200 152 18343014519437991855
20233049 118 17203609277027766736
20279233 1 15719390641904450952
20281475 54 15502374530093045993
20528008 55 18334010614127709203
20645477 70 18335417937625148894
20828058 21 17847064384880888276
22485316 2 18040714762116080074
22854114 59 18040151829410989232
23048698 100 18410013234342754280
23402539 116 18343013390299397645
23402655 69 18409450301906669194
23557571 272 16988854895121009469
23559900 14 18412258462761544176
351380 180 18202279195646051609
42 15 18408887325729841438
4214541 1 18410292493232384577
474 4 18043531835856607076
5104073 3 18410573993741386705
581208 293 17748824142110254538
77779 3 18410013238653409290
81228 2 15358525342263754620
9709674 26 18411987965822033807

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
9.84
1.48
0.93
0
0
-0.04
0
0.18
0
0.17
0
0
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.083

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$