71195540
  -OEChem-04192420363D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.4161    1.2081   -1.1828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.0285    0.5085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    1.8547    0.8394 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.5830   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -2.7845   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.0216    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    0.5908   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    1.7947   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -0.1420   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.4644   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.2604    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -0.0514    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -2.0826    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -1.3696    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    0.7455    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -2.1929   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.1565    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.6540    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.0275   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    1.4806   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    1.1607   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.6674   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508    2.9236    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    2.8100    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    1.4094    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -3.1184    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.8507    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
8
6
9
7
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 0.07
12 0.17
13 -0.15
14 -0.15
15 1.16
16 0.48
2 -0.34
26 0.15
27 0.15
3 -0.34
4 -0.62
5 -0.56
7 0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 4 acceptor
1 5 acceptor
6 4 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
043E5B9400000001

> <PUBCHEM_MMFF94_ENERGY>
19.912

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18410862018891622816
10608611 8 18334577897718950069
11543360 7 16056599901909053644
11680986 33 18334306352670159170
12173636 292 17978790443824096540
12251169 10 17822852108003236388
12346645 44 18412545444023445640
13140716 1 18335145237208485139
13380535 21 18335152993708288422
13380535 76 18334857267987839554
14123255 52 18339920523829914360
14178342 30 18115593784727252066
14897335 6 18410009957171983079
15042514 8 17615974743562937602
15219456 202 18334296448359211703
15536298 74 18411705357031609086
16945 1 18046081598656966175
18186145 218 18339652118143020125
204376 136 18337111279936561636
20510252 161 17981616171195055400
20645477 56 18267871773066410232
20671657 1 18339365162909638174
212916 134 18128239272749137416
21452121 103 18336260137492942953
21501502 16 18411695495665579479
21524375 3 18337670931296733068
23382010 3 13973683987971360028
23402539 116 18051406568030594479
23419403 2 14279026965192022475
23559900 14 18268707212925244898
2748010 2 18261127256851027527
305870 269 18410293648826526526
3071541 12 18339647728892295126
3091708 16 9333428173445613362
5104073 3 18262811674890053105
5706482 22 18264481969953683122
58807428 26 18186795915964192194
69474 34 18118950418139758042
7364860 26 18340772546493869934
84936 182 18273214158184108512
90316 7 17314213618205298508

> <PUBCHEM_SHAPE_MULTIPOLES>
297.49
7.24
2.82
0.86
2.65
1.58
0.05
-6.04
-1.23
1.77
-0.29
0.01
-0.26
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.548

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$