71195539
  -OEChem-04182412123D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.4251    0.9551   -0.5740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    1.6067    1.3174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    2.3897   -0.5479 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.3129    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -3.8510   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.1345    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.1110    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    1.6341    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.5285   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    2.2706   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.0170   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.4677    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.7152    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.9260   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    0.1148   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -2.0921   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -1.0570   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    1.2444    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.9883   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.3565   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    0.2961    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -1.1882    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.8033   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    2.1495    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    0.0209   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    0.3872    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.3496   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    1.8643   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    2.4277   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    2.5463    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    0.2027    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -1.3973    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -3.0216   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.1860   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195539

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
12 0.14
13 0.17
14 0.07
15 0.17
16 -0.15
17 -0.15
18 1.16
19 0.48
2 -0.34
3 -0.34
33 0.15
34 0.15
4 -0.62
5 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 13 14 15 16 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E5B9300000001

> <PUBCHEM_MMFF94_ENERGY>
26.0207

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 11603916493657618052
12173636 292 18267578198955564142
12500047 106 18269835483943626576
12592029 89 18410862027249572619
12788726 201 17757260853760613122
13583140 156 17314784093125681227
14123255 52 18408885131096667604
14790565 3 18196097853429108865
15534591 1 18336265742393440363
15775835 57 18261110798420103228
16752209 62 18198611323376580418
17134986 127 18410011009591867022
1741750 31 18339360880842815240
17780758 139 10158050860886380140
18186145 218 18343310253616415344
18785283 64 18193287303417656259
20510252 161 18126568053101739331
20645476 183 18336823208043227498
20645477 56 18269278044137983536
20671657 1 18268433429881143767
20871999 31 18128817628206605148
21524375 3 18408601470013122059
23366157 5 18189894214687297586
23419403 2 17613486247542173875
23557571 272 17550934219589345152
23598291 2 18042386071820621858
25147074 1 18058719209845941167
2748010 2 16830079093266612618
298252 57 18409447007577258330
3071541 12 18196094339291610634
474 4 18408602530880697499
559249 180 18411134758580151594
7364860 26 18196650696538732907
7832392 63 18262798592240716724
81228 2 17621587745684343579
90525 40 18411135882890872886

> <PUBCHEM_SHAPE_MULTIPOLES>
359.23
7.74
3.4
0.93
3.12
2.43
-0.12
-5.97
0.92
-0.68
0.6
-0.05
-0.13
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.344

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$