378828
  -OEChem-05241304043D

 45 46  0     1  0  0  0  0  0999 V2000
   -1.6433    2.9214    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    2.5537    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.7642    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -4.1781    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.2645   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.8486   -1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.8814   -1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.8824   -0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -2.4898    0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -2.2427   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.9213   -0.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3904    1.4757   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    3.0251   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.4146   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.2625   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.2233   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    2.4937    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -0.9672   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.1709   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -2.9219    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    3.4919    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    3.9142    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -0.9697    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -2.0353    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -4.6067    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    1.2244   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    2.2752   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    3.3780   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    2.6631   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    3.9003   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.6469    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -3.0833    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    2.7476    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    4.3636    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    4.6450    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.0556    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3552    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -0.0326    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -1.2928   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -2.2186    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.7342    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -2.9735    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -3.9795    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -5.6243    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -4.6435   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
378828

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.66
11 0.57
12 -0.29
14 0.11
15 0.11
16 0.2
17 0.66
18 0.77
19 0.71
2 -0.57
20 0.65
21 0.28
23 0.28
25 0.28
26 0.4
27 0.15
3 -0.43
31 0.4
32 0.4
4 -0.43
5 -0.57
6 -0.57
7 -0.87
8 -0.6
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 donor
6 9 10 14 16 18 20 rings
7 7 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0005C7CC00000002

> <PUBCHEM_MMFF94_ENERGY>
70.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.904

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18411422838831337769
114674 6 17326329330036809450
11582403 64 15796489286487620420
12293681 4 18342463677113539391
12403259 226 17975687608946606959
12523318 42 17973690677213936858
12788726 201 18343310274711651620
12839892 36 18048328751421695081
13134695 92 17912075363541609581
13140716 1 18267866257932633379
13533116 47 17401781112565565883
13631057 29 18263081167161312102
13955234 65 17114670069009421555
14863182 85 17689758210031663729
14866123 147 18267586793064252218
15042514 8 18334006186069824190
15475509 84 18121523477296392307
17138139 8 17842527727539957989
17868525 174 18049728717908447819
17980427 26 16401133245162774789
19591789 44 17401781721954348246
20600515 1 18409448111151692932
21041028 32 18126013895035959077
22182313 1 17322927398543522423
23419403 2 17983539092346862452
23557571 272 18130507436424961462
23558518 356 18198345043904421190
23559900 14 17394440742503996991
25147074 1 18260841367417784332
31174 14 17404871839513022783
4340502 62 17770223747695970833
58807428 26 17907016179856071306
59755656 520 18053947243381541164
6438718 38 17703520917271836053
7364860 26 17475803524742735854
81228 2 18411704257588384420

> <PUBCHEM_SHAPE_MULTIPOLES>
459.35
7.45
5.95
1.53
11.83
3.94
-0.2
2.08
-3.16
-8.71
-2.4
-0.29
-1.4
-2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.904

> <PUBCHEM_SHAPE_VOLUME>
255.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$