6763009
  -OEChem-04262402373D

 22 22  0     1  0  0  0  0  0999 V2000
   -3.5071    1.1994   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.6043   -0.1998 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9375   -0.3033   -0.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.3027   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -1.8646    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -1.2536    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.0024    1.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    2.2036    0.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -0.5200   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.1564    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.1031   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.1316   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -2.2431    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -1.1145    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -0.4273   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.9871    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    0.5618   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -3.2890    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.4156    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.7468    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    3.1483    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    2.1028    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  3  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6763009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
34
22
18
27
30
15
33
8
28
32
26
20
36
17
38
25
14
37
29
7
16
21
13
23
19
2
12
35
5
4
24
9
1
6
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.45
11 0.27
12 0.63
13 0.6
14 0.36
18 0.06
19 0.36
2 -0.27
20 0.36
21 0.37
22 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.72
8 -0.8
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 4 5 9 cation
3 5 6 13 cation
5 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0067320100000003

> <PUBCHEM_MMFF94_ENERGY>
29.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342737468325192192
124424 183 18059858342441040446
12500047 106 18410290315989959670
12716758 59 18412263951877434978
12932764 1 17774164633940585662
13024252 1 12179835126488469839
13380535 76 18339361868358485943
14325111 11 18409451379774746470
14897335 6 18335979770797058303
15775835 57 18040998406067066992
17846911 113 18411412895697360297
20510252 161 18339929328000863170
20524608 308 18412828018469956470
20645464 45 18272379671581309414
20645477 56 18409732880605845220
20828058 34 18410576158463107229
20871998 184 18198633309372223639
21524375 3 18267582416571192071
23402539 116 18342168995033259655
23559900 14 18342177761541395948
2748010 2 18264223430250299135
305870 269 18117559517995949083
3071541 236 18187358857179992043
6333449 129 18412827997047399703
7364860 26 17981324482670394959
75552 356 18335703879188025244

> <PUBCHEM_SHAPE_MULTIPOLES>
226.8
5.96
2.04
0.74
5.86
0.38
-0.1
-1.99
0.35
-1.71
-0.28
0.32
-0.1
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.595

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$