6763011
  -OEChem-04262421313D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.4630    0.4009   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    0.8119   -0.2167 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1447   -0.2534   -0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    0.1675   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.7243    0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.8015    0.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.0829    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.2420    1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.6298    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.7807   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    0.5351   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    0.2946   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.6329    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    3.0049    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -1.0293    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.7146    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.0460   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -0.5421    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.0850   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -3.7010    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.6972   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    3.3699    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    2.9233   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    1.5200    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    2.0840    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  3  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6763011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
36
30
32
40
39
5
37
33
28
38
11
35
41
24
7
12
34
21
42
17
31
18
14
22
13
20
16
25
1
27
26
19
23
29
9
2
15
6
4
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.66
11 0.63
12 0.27
13 0.6
14 0.3
15 0.36
16 0.37
2 -0.27
20 0.06
24 0.36
25 0.36
3 -0.31
4 -0.5
5 -0.73
6 -0.66
7 -0.66
8 -0.72
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0067320300000003

> <PUBCHEM_MMFF94_ENERGY>
27.5178

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270963561240684616
124424 183 18131355219977145270
12716758 59 18412263969178681898
13380535 76 18410855443096466582
13764800 53 18334582373001019595
14648413 74 17688595957547215547
17846911 113 18410568509411183081
20510252 161 18339366390990411426
20671657 1 17619073832833104653
21524375 3 18339921498349406807
2306618 200 18201451306113091498
23402539 116 18342170111614019303
23559900 14 18342458175666550076
2748010 2 18191036603368468551
305870 269 18190744120015908240
3071541 12 17905893573904723783
3071541 236 18187357783285304163
6333449 129 18340208586785193175
7364860 26 17908985400770653095
81228 2 18193570071232114531
84936 182 18053374397280469489

> <PUBCHEM_SHAPE_MULTIPOLES>
247.38
5.91
2.82
0.73
6.01
0.08
0.08
3.42
-0.5
-2.27
0.52
0.26
0.1
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.57

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$