67889391
  -OEChem-04192418303D

 31 32  0     0  0  0  0  0  0999 V2000
    2.4058    1.6721   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.9257    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -2.2451    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    0.0423   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.3351   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.2789    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.7047   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    1.0260   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7078   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -1.5693    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.6584   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -0.5915    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.6548    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.9210    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.4256    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.3786   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    2.1157   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    1.6546   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    2.0490   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -2.5825    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.4676   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.2835    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    3.6388    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    2.7931    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -2.7376    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    3.1491    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.7697    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.9699    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.5992   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -0.6029   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -2.2927   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67889391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.08
14 0.16
15 0.28
16 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
25 0.15
3 -0.62
5 -0.14
6 0.31
7 0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
040BE8EF00000001

> <PUBCHEM_MMFF94_ENERGY>
67.0554

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851096578746984
10967382 1 17976822317551168407
12491281 212 18262243201002046409
13140716 1 18408600336020625144
14223421 5 18339642372719943440
14648413 74 18412261735911557010
14790565 3 17762634897309219412
14911166 2 18265331716232218134
15219456 202 18339922731263431490
15442244 35 18409164372917068826
15536298 74 18340205292861625790
15775835 57 17969789570586411063
16945 1 18264199223402850227
17804303 29 18409453548596152382
18186145 218 18338511941538298493
19049666 15 18342174500891325392
193761 8 18409166631748022081
19591789 44 17330563042260729095
20510252 161 18339078302154461569
20871999 31 18336845099734161318
21501502 16 18408887355868504556
21524375 3 18190743029658600591
22802520 49 18340777012890358798
2334 1 18335982068367126300
23366157 5 18040433339380479972
23558518 356 18261396675716862121
23559900 14 18340200907827013388
25 1 18048034069382995429
2748010 2 18335416915132275606
350125 39 18336837411515685233
5104073 3 18337111262999227987
7364860 26 18270963561266804972
74978 22 18410573946565466668
7832392 63 18268145353449768448
81228 2 18115592698211133689
9709674 26 18339359772530489966

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
5.84
2.86
0.78
2.02
1.01
-0.02
0.35
-0.44
-0.56
0.51
0.14
0.11
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.015

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$