61953
  -OEChem-09042107553D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.1691   -0.1902   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.1583    0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497    1.1764   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.2499    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.1267    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.3901   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.1069    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.4073   -0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9507   -0.0783    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    1.3555   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    2.4416    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -1.3248   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.7015   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.2934   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.3872    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.2698    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.0942    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    2.0440    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.3482    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1918    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.4871   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.2734    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.1626   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    2.2214   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    0.4857   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.5273   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.3482    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    2.5129   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    2.4693    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -2.2201   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -2.9862    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -3.5190   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -2.6325   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.3661   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510   -0.0994   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.1575   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61953

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
12 -0.29
13 0.14
2 0.42
30 0.15
6 -0.28
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 10 11 hydrophobe
5 1 2 4 7 8 rings
6 2 3 5 6 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F20100000001

> <PUBCHEM_MMFF94_ENERGY>
34.8744

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410571781896629330
12326174 3 18188203213142805539
12423570 1 12462982468705713602
12491281 212 18054791685011871441
13172582 1 18336817680340819618
13380536 237 17693925706502110224
13380536 243 18336269019722402278
14648413 74 17241336909257805221
14993402 34 18341333365985010062
15219459 52 18337956808609835822
15490181 7 17615144598844605148
15775835 57 18266463298322829357
16945 1 18341052900141088594
19010151 120 18060128821589407920
20201158 50 18187081715571971363
20511035 2 17824263923714058172
21501502 16 17905045850776993778
23419403 2 17473772374679278648
23559900 14 17983882231171413876
241688 4 17682963189258267784
2748010 2 18268157620140402186
3060560 45 18339059563170107271
5084963 1 17823699857248286737
5255222 1 17687769532297565297
528886 8 18340193150677915203
63268167 104 18343020007973517080
68250623 7 17764022467585977877
77492 1 17632860819560603819
81228 2 17684095681802831224

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.84
2.2
1.25
1.8
0.35
0.01
-0.02
-0.18
-0.79
-0.33
0.31
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.325

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$