32414
  -OEChem-04242414393D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.3454    1.8336   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    1.0066    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.8332   -0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.5052    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.6131   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.6221    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.7083   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.6961    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.5921   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    0.8494    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.4870    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -0.7754   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.5657    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.8541   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -0.7494   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    3.1718    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    4.1402   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -1.5247   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.2298   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -1.4971    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.5928    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    0.2275   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.8547   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.5749    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.8334    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -1.8760   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.3376    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.8518   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.4825    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.9942   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.8095   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    3.3349    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    3.3238    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    5.1754   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    3.9760   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    3.9873   -1.7434 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 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  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 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
57
50
28
23
47
74
5
14
42
29
15
8
32
70
34
27
49
73
22
64
72
51
55
43
71
56
9
63
40
46
10
45
35
2
3
54
66
33
69
41
11
59
12
44
65
60
25
16
13
7
61
39
21
48
38
52
31
58
62
6
19
68
36
17
20
30
4
26
67
53
18
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
2 -0.57
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
4 0.2
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00007E9E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473820010087783221
10989021 7 18341335599220473216
11578080 2 17388551672658098461
12423570 1 10587585943879363179
12491281 212 15864062144378535199
13538477 17 18114753607493103354
13681431 1 18196927992596498309
14181834 199 17770198772418192765
14614273 12 18057317288789774670
14817 1 9752255259093599529
15490181 7 17763470508517248563
15906896 17 18046632200579060705
16945 1 18266186028029248706
17357779 13 17845350237721429341
17844478 74 17703794725547462778
1813 80 18271813470422132071
18785283 64 17539127663772867265
19868273 325 18412830178827463018
200 152 17821726148162212354
20361792 2 18342454893393898175
20600515 1 18266721644858434106
20711985 344 18339637819985830058
21296965 12 17763473811262943417
21304303 282 17469839378573968348
21524375 3 17474672749985000808
22112679 90 18195836082902626053
2306618 200 17603584084750941222
23402539 116 18271232889728401758
23419403 2 17769614837429013489
23557571 272 18342171138295760404
23559900 14 18187908587714719386
25 1 12613297734078750582
2748010 2 18269536368792582113
6442390 28 17551813425207461801
7364860 26 17906737255915932461
81228 2 18341052904436101465

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
4.81
3.26
1.47
3.1
5.72
-0.06
-3.33
-0.36
-1.88
-0.29
-0.01
-0.29
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.365

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$