69334704
  -OEChem-04242414343D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.1892    1.0328    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -0.1487    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    1.8233   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.1567    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.8946    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.1876    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.3967   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.9492   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.5886    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -0.4586    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -2.6676   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.6987    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.6983   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.3376    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.3925    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    3.3067    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    2.0042   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    4.4083   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -3.1697   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.1791   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -0.5500    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    0.2909    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -3.6336   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -1.9098    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.7410   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.1025    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    3.1368    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    3.6086    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    4.6006   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    5.3373   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    4.1353   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.0456    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69334704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
4
18
27
16
10
31
29
11
6
24
30
23
19
26
21
7
12
8
20
9
22
13
25
2
15
32
17
5
3
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.06
17 0.66
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
32 0.45
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 donor
1 3 acceptor
6 4 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0421F6B000000001

> <PUBCHEM_MMFF94_ENERGY>
53.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17261913985909169776
10989021 7 18195244640362808547
11578080 2 17317571586734857367
11640471 11 17460318750433479148
11725454 13 16694362679747313330
11833330 49 18409731767929636816
12173636 292 18051134687673193397
133893 2 17758965105425464089
13583140 156 17843086309495470826
14181834 199 17906162211667058255
14614273 12 18270685246964368875
14955137 171 18122658100076103987
15490181 7 17835817300073255739
15490181 8 17544460960939876043
1601671 61 18338521846682007225
16945 1 18412542085274864587
17134986 127 17401208876296010916
17357779 13 18129923681285935607
19868273 325 18410576227309320795
200 152 16950276347163416218
20344682 1 17917998307979116262
20510252 161 18340207384299650600
20600515 1 18199760291568327727
20905425 154 18051139386478003277
21029758 27 18264213676405976139
21339142 36 18409439302300317077
21524375 3 17540260843385285745
22112679 90 18266479739536603711
23366157 5 17612586031366173967
23402539 116 18343295993982601694
23419403 2 17771314712559769577
23557571 272 18342462534499037030
23558518 356 17471000386107457961
23559900 14 18130512946810421670
238 59 17042602016815525493
25147074 1 17554340490076657283
2748010 2 18198885080333496433
350125 39 17690855462353102563
6442390 28 17766577758848680145
7364860 26 17765155364337404595
77492 1 17821447975767464890
81228 2 18341062851717548139
90316 7 18410001143962259123

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.51
3.96
1.11
4.3
6.25
-0.02
-3.55
0.17
-2.62
-0.85
0.45
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.657

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$