10125797
  -OEChem-04252404373D

 43 44  0     1  0  0  0  0  0999 V2000
    1.9814   -1.3585    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.1761   -0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.0937   -0.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2006    1.4099   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -0.2189    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.2927   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0766    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.6708   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.2318    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.1093   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    1.3380    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -2.1899   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -0.6545    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    0.7939   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531   -0.5161    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    0.2058    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    2.4448    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -3.5336   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.6574   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    2.2389   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.6911   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -1.2515    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.4384    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    2.2916   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.6753   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.0708    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    2.2149    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.4113    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.0764    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    1.5288   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.4308    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.9090   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -2.3660   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.3514   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.9648    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    0.3115   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    2.2593    2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    3.4165    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    2.5065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -3.8627    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -3.4785   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -4.2956   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -1.6791    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10125797

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.27
13 0.08
14 -0.15
15 -0.15
16 -0.15
2 -0.81
3 0.27
34 0.15
35 0.15
36 0.15
43 0.45
5 0.14
6 0.14
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 18 hydrophobe
1 2 cation
6 3 4 5 6 7 8 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
009A81E500000002

> <PUBCHEM_MMFF94_ENERGY>
39.311

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16701169764730213621
12236239 1 18333453149227384937
12500047 106 17988645164168426951
12553582 1 17458340819430696552
12596599 1 18334008402336044758
12730499 353 15482393045890960845
12788726 201 18196103355129558959
13140716 1 17169284813279156336
13583140 156 16988556922795217206
14178342 30 18341896294226543063
14289901 80 17488732501822432838
14576447 43 17824812576122641654
14787075 74 17473818906244388396
15375462 189 17894912906123748816
15842332 3 18116729580149035517
16752209 62 18271794774762100895
16945 1 18337663110151004156
19422 9 18336263530875621182
19433438 48 18187354433273746442
200 152 17531791550340685766
20600515 1 18130797741148291204
20645477 70 16515674580859338318
212916 134 18059012757696061785
21618674 53 18335150794626770432
21634736 98 17754451584355639830
22112679 90 18334017224019230573
231179 274 15769770217792958696
23402539 116 17531232968806646294
23493267 7 17775007864405455770
23503958 8 18271522082708647686
23557571 272 17703804633957783037
23558518 356 17322708577863780693
23559900 14 17774454789204379548
23598288 3 18264506133925051979
23598291 2 18188779464514652943
266924 1 18046640172349735365
2748010 2 17098035162681854788
427121 178 17701838591625091937
6049 1 16701740569777594026
633830 44 17750537194227205068
6992083 37 18333731308304701173
7615 1 18262238944637027125
77492 1 18261393377229497052

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
7.9
2.59
1.74
0.84
1.92
-0.25
-1.27
-2.45
-4.79
0.02
0.61
-0.31
-2.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.163

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$