14463134
  -OEChem-09042102003D

 44 47  0     0  0  0  0  0  0999 V2000
   -3.9000   -0.4423   -0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -3.7932   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    2.7379    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -3.1207    0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    0.7901    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.1048    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.9002   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.2757   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.4857    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -0.7149   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    0.4430    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.9510   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.6556   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -0.9058    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -1.9311    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -2.4574   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -2.0694   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    0.9584    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    1.1358   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.9806    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    1.3957    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -1.2966   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.0118   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.3327   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    3.4192   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    2.9812   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    2.4292   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -2.8195   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    0.7519    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    1.9375    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    0.1936    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    1.0618   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    0.3704   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    2.1189   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    2.8909    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.1023    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.9004    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -2.3418   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    1.7596   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -0.6290   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -3.9683   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    2.9484   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4350   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    4.4501   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14463134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 0.1
12 -0.29
13 -0.18
14 0.09
15 0.4
16 0.08
17 -0.15
2 -0.53
20 0.37
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.15
27 0.15
28 0.15
3 -0.36
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.45
5 -0.57
6 0.1
7 0.42
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
3 7 18 19 hydrophobe
6 1 7 8 10 12 13 rings
6 11 14 21 22 23 24 rings
6 5 6 9 11 14 15 rings
6 6 8 9 10 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00DCB09E00000001

> <PUBCHEM_MMFF94_ENERGY>
118.5702

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329709237492307594
10616163 171 18266741474886053806
10693767 8 17915735375747779270
10967382 1 18339359652440009274
1100329 8 18412261740248904426
11370993 70 18409725166501469540
11578080 2 16771811402344622850
11796584 16 13398626130895423253
12173636 292 18122620832154175156
12236239 1 17560798780516471625
12403260 363 18194107732739928222
12633257 1 18336253596574008826
12644460 14 18261393282582286242
12788726 201 17559964220773044696
13140716 1 18339355370542134450
13583140 156 16951107543704695513
138480 1 17762617291736950686
14790565 3 18341340993910855065
15099037 51 18413388717802076574
15196674 1 18411698811327285614
1601671 61 18337671919366012392
19591789 44 18339361967385144907
20715895 44 18410003334549008624
20739085 24 17979373970353714984
21033648 29 18188475913807798661
21033650 10 16485878859455804536
21267235 1 18340775844590857775
23227448 37 18411136973765106663
23558518 356 17901100034426244674
23559900 14 18272089431388665848
238 59 17830693670355735677
2748010 2 17476346674754763987
3178227 256 18335997371335420642
335352 9 18411136910042243142
350125 39 18339928224869767459
3680242 22 18336825282644190434
474 4 18409448093855687633
495365 180 17346022468379912688
5104073 3 18410291449439391962
6138700 20 18195530286307307798
9709674 26 18341054111564862062
9981440 41 17686336882281159504

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
9.74
3.6
0.86
4.14
1.02
0.11
-4.48
-0.77
-1.61
-0.39
0.49
-0.41
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.115

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$