17734
  -OEChem-10091911163D

 35 35  0     0  0  0  0  0  0999 V2000
    4.2145   -2.8638    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    3.5018   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    2.6239    0.7686 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8247    1.2622    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.0048   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.0964   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.5025    0.4274 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2651   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -1.0263   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.3209    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.7336    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.5311   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.8339    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    2.2040   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.4661    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.8000   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.7986   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.4046   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -0.5571   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -1.6593   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.2293    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    1.7944    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.7299    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -2.3542   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -2.3095    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.2090    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    2.3142   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    1.7995   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -2.7931   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.3275   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -2.4376    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.4054   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -2.8259    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -3.0869   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.3561   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
17734

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
24
17
7
13
20
6
21
23
19
22
3
12
8
11
10
16
15
5
9
2
14
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 0.37
11 -0.15
12 -0.15
13 0.28
14 0.28
15 0.13
16 0.1
17 -0.15
18 0.37
2 -0.68
23 0.15
24 0.15
29 0.15
3 -0.52
30 0.4
31 0.4
32 0.4
4 -0.52
5 -0.84
6 -0.87
7 0.91
8 0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
6 8 11 12 15 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0000454600000004

> <PUBCHEM_MMFF94_ENERGY>
76.6633

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17829603212265681454
10967382 1 18053382381698038341
12251169 10 18266740177710919995
12403260 363 18268986506105749541
12553582 1 18044926871367638866
13140716 1 18342738481599740817
13380535 76 18056476154332339615
13583140 156 17677620757138601273
14178342 30 18267850719041916554
14787075 74 17684648019166643579
14790565 3 17618798289507260961
15099037 8 18410288125129487747
15442244 35 18410854318009849882
16945 1 18198070170608552439
17041 49 18265333915550807442
17492 89 18410572902857531835
17804303 29 18200309914523254570
19422 9 18409167718496424603
19591789 44 16897088833911436895
20510252 161 18202006572607299387
20559304 39 18339919424265168752
20600515 1 18055914286873908232
20671657 1 18409456881897274284
21501502 16 18413393150313808025
2255824 54 18334859437558227798
22959321 4 18409164428598948623
2334 1 18342176712772927013
23366157 5 18187085083364291188
23463225 33 18411698772735805574
23558518 356 18410013234474642667
23559900 14 18412252935265280106
23598291 2 18334860480960753366
25147074 1 18272091612693806533
25610 137 18195250138142402599
2748010 2 18272087214689558573
312423 11 18410301327795691047
350125 39 18411985762397705356
352729 6 18201442428769020591
4175511 71 18264211301415259056
4409770 3 17322097932846747524
45790113 50 18410571820609662967
474 4 17679585803292223812
5104073 3 18343019986636188675
537710 114 18050570934940364533
53777708 50 18411705399849198929
58051976 100 18409732845918819151
6992083 37 18123757456736891040
7097593 13 18191019015229913386
7364860 26 18338514248684484822
74978 22 18409448059685918318
90316 7 17902499399264271842
9709674 26 18409733992781257586
9981440 41 17975409436910302792

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
7.31
3.48
0.81
1.03
1.08
0
-1.91
-0.46
-2.19
-0.17
-0.26
0.02
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.532

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$