10668
  -OEChem-04262407383D

 34 35  0     1  0  0  0  0  0999 V2000
   -2.4740    0.9646    1.4206 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -2.2483   -1.3461 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6774    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.8864   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671    1.0684   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.1297   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.3051   -1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    1.5019    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.2950    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.4970   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.2261    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.5223   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.8181    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.9418   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.1736    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.2144    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -3.5377   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -0.1682   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    2.0951   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    2.3927   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.9616   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.8625   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    1.9808   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.4471    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.9973    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.8677    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    0.2331    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.5329    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    0.2592   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.3313    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    1.0387   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -3.8476    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    1.5482    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -4.4994   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
43
53
27
12
55
51
58
64
57
44
28
59
24
48
38
50
3
36
60
11
42
49
31
39
61
37
56
32
25
40
46
54
34
23
30
10
41
21
33
35
14
26
45
15
29
16
4
17
20
18
13
47
22
2
7
6
19
5
63
52
1
8
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.01
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 -0.11
19 0.15
2 -0.08
29 0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.41
5 -0.29
6 0.09
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
5 1 10 12 14 16 rings
5 2 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000029AC00000009

> <PUBCHEM_MMFF94_ENERGY>
41.9355

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408881802460012214
12500047 106 18267862972899934328
12507560 18 18060702775913926976
12532896 13 18340485689643283278
12592029 89 18333725797566176851
12644460 14 17985565372602552249
12788726 201 17688591980006969030
12839892 36 18187924044948661427
13083527 12 18048572873167597451
133893 2 18118413842878537041
13681431 1 17905052451799037759
14022349 108 18263916653462868922
14178342 30 18336560373498628417
14181834 199 18194389005610303743
14468879 13 16052060143136446976
14817 1 10871461407834242594
15309172 13 18334579078793148093
15502708 68 18335416837838629893
15852999 172 18186522107451090755
15906896 17 17973728266013739490
16752209 62 18046901859911128219
16945 1 18265333893617294886
1813 80 17480309972118598703
18186145 218 18131080341395546285
18915476 22 18118665648585151181
19765921 60 18202561791588121201
20361792 2 17688311188373248079
204376 136 18336265733851199257
20510252 161 17981602985471266403
20559304 39 17772186419206366889
20600515 1 16901020094517637304
20645476 183 17969232311617767988
20645477 70 18191299387211782207
20711985 344 17687477075342926894
21524375 3 18412824715571124797
21731228 192 18335421317515952056
22112679 90 17118067031346482974
23419403 2 17258284665376761686
23557571 272 17767413748568758332
23558518 356 17837758285703768692
2748010 2 18263668266640023254
276578 36 18409166610426413432
305870 269 18340765953418370681
3071541 236 18194956581079809894
4340502 62 18409740556345081411
458136 41 18191330245945142163
474 4 18413110563078211609
5845 1 7831461088593358815
6138700 20 18194970647915973246
633830 44 18130802152190266253
7364860 26 18197777704662922647
7615 1 17701247033084630177
81228 2 17762341713755034035
81539 233 18261392222004594317
84936 31 18268135466582967007

> <PUBCHEM_SHAPE_MULTIPOLES>
352.57
5.85
3.37
1.61
3.24
4.17
-0.04
-5.55
0.2
-2.39
0.27
-0.42
-0.22
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.654

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$