62336
  -OEChem-09042104383D

 29 29  0     1  0  0  0  0  0999 V2000
    1.4639    1.2824    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.3205   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.9090   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5861    0.2061   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.3990    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -2.1284   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.5553   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.9084    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.0221   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.4416    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.5237    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    2.3700    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.8528    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.2413    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.5888   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -1.8616   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -2.9191   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -2.5555   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.9473   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.6620    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.7689   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -0.8304    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    0.8858    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    2.0783    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    3.1703    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    2.7516   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.8432    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.1856    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.9769    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  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
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
10
2
8
9
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.28
13 0.28
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
4 0.56
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F38000000001

> <PUBCHEM_MMFF94_ENERGY>
42.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18342458140441804646
10130415 120 18188484667039935194
10219947 1 18200870682622597062
10465860 250 18115577146361304490
10608611 8 18334292063408800501
10857977 72 17603875537195084577
12251169 10 18408040731883598594
124424 183 18114454557357353522
12932764 1 18334299802691746534
13380535 21 18123478430044337780
13922767 16 18413383224718370064
15219456 202 18334294300912532457
15653759 3 17894631452384238080
15775835 57 18268996551654193452
16945 1 18271530809934038935
17804303 29 18041283179547044962
18175812 5 18260832622215373511
18186145 218 18060425737189922804
19049666 15 18045782282417269237
20201158 50 18337954489390727887
20511035 2 18261959660161910190
20645464 45 18187931634250513051
20671657 1 18267026252935656532
21028194 46 18408041818642056701
21501502 16 18268707392859735895
21524375 3 17837491122022305528
21639500 275 18201147828013752125
23402539 116 18114170918339611679
2748010 2 18337109080681132732
3248919 1 17346886666870113143
3286 77 18408881845520324877
369184 2 18187081771770387155
5084963 1 17967820456750852821
53812653 166 18041842796806090241
57812782 119 18260825990564361299
77492 1 16702020850964334295
81228 2 16901033288857949006

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.47
1.87
1.06
0.27
0.44
0
0.81
-1.05
-1.29
0.14
0.25
-0.18
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.474

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$