6421522
  -OEChem-04162412093D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.8882   -0.4704   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.4932    0.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    1.4442   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -0.3125   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -1.0552   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -1.2205   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.1669   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.2727   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.4412   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.0111   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.5161    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.3437    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    0.2392   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    0.4341    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    1.0171   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.1145    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.5556   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.0966    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.9402    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.4128   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -1.6113   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -2.0631    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.1173    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -1.6907   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -1.3147    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.5858   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    0.5139    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.8672    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.1732   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    0.5106    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612    1.5475   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    1.7204    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6421522

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
38
39
31
15
52
2
50
28
19
41
20
16
49
9
57
56
29
43
23
10
44
58
27
26
54
34
55
6
48
7
5
53
42
35
22
47
4
51
13
14
3
59
36
33
25
18
40
11
37
24
8
32
12
45
21
17
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.08
11 0.04
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.03
25 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
5 0.18
6 0.28
7 -0.33
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
3 2 3 11 cation
5 2 3 7 10 11 rings
6 9 12 13 14 15 16 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>
2

> <PUBCHEM_CONFORMER_ID>
0061FC1200000001

> <PUBCHEM_MMFF94_ENERGY>
25.4795

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18413386549191985751
11089746 13 17275378816199001882
117890 112 18272931618049888904
12507557 5 18333455356877673781
12555020 224 9367338215984623985
12596602 18 16008751324763546420
13167372 99 18340768144120736600
13288520 33 10665229250708242951
13533116 47 17604425194372801914
13631057 29 18128526245437591319
13668630 136 8862942788148487040
13675066 3 17458346325104471262
13862211 1 11025796513456317568
14123256 34 11602817969946231704
1420 363 9007055777084665900
14251718 22 13614517476402124486
14455015 7 8790882995065814735
14528608 73 16056876935968285486
14573314 32 14045745910814030824
15048467 5 18201719552495584424
15183329 4 15051741863013720942
15188451 53 15502665952942079643
15348495 7 17168150078234098392
15716309 27 13045942404223512008
17780758 139 14923946752110042757
17834072 33 13110957643634222034
17844677 252 10953458522552791206
17870717 6 13110962020601594069
18222031 100 9511460000855868478
19489759 90 15482673476688932417
200 152 8790885177136275327
20281389 69 18410008831885322144
20645477 56 18260828193893374359
20645477 70 10880001272325344068
21150785 3 14404895916665601264
22061861 79 11455893550677432048
22646028 1 11097852999461235350
23198884 109 16559033779335991093
23402655 69 17561362885531330558
23522609 53 11171046255846389846
23590187 198 13262401063808439865
2767999 5 18131347509899068704
2916195 48 18334575763067397945
300161 21 17917707993917330334
312425 54 16008746892225266129
34797466 226 14189568676015100154
351380 3 11241970386512750568
4259306 186 9943812170494756260
465052 167 10953458514436967184
49783359 22 13767926831898731219
5104073 3 18115019840095163234
542803 24 17632578244840195703
543368 44 17632856434610004313
5924683 9 17532099456857775635
7062679 6 17917437505551437113

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
16.77
1.28
1.11
8.53
0.03
0.14
7.33
2.44
0.26
-0.14
-1.09
0.13
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.573

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$