9949313
  -OEChem-10101916093D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.5489   -1.4647   -0.3549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -1.9635   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.4134   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.5340    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    1.9569    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.0631    0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -2.4004   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    1.0899    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    0.8358    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    2.9415    0.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.3376   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.6525    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    0.1909   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.2456    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -2.3435    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.0963   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -0.7851    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.6040   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.5098   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.5415    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -2.9567   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    3.7788   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.3715   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.2547   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -1.4601    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.2222    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.2969   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -3.1922    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.5868    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -3.8393   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -3.2379    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    3.8401    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    4.3118   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    4.2413   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    3.5243    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383    3.3418    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9949313

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
45
68
71
55
13
70
81
75
29
57
32
79
46
44
61
67
76
3
54
73
33
78
80
19
77
38
49
82
39
36
63
43
59
35
66
47
16
74
50
10
60
62
17
15
27
64
14
53
4
22
26
28
42
52
51
5
69
9
37
7
23
20
72
34
21
30
41
6
8
11
31
25
58
18
12
40
48
65
2
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.9
12 0.26
13 0.12
14 0.11
15 0.04
16 0.23
17 0.66
18 0.66
19 0.49
2 -0.43
20 0.72
21 0.28
22 0.28
28 0.15
3 -0.43
35 0.4
36 0.4
4 -0.57
5 -0.57
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 13 anion
1 4 acceptor
1 5 acceptor
1 9 acceptor
3 6 7 15 cation
4 8 9 10 20 cation
5 6 7 14 15 16 rings
6 8 9 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0097D08100000001

> <PUBCHEM_MMFF94_ENERGY>
41.7237

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.812

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17977665312373404810
12173636 292 18412543249638107559
12403259 226 18335699416733127957
12403260 363 18412261731611373511
12633257 1 18267877098446179197
13533116 47 18410855486072591207
14866123 147 17043173762930709570
15196674 1 18411419523000566569
15256400 18 18411417276352784760
15442244 35 18410014321190980660
17349148 13 18059858337450130703
17492 89 18337956804283947442
1813 80 17313105199242358494
18335252 114 18191857930476517253
21792934 111 18412259546148136515
23402539 116 18198617739957065319
23559900 14 18340205292798471658
312423 11 18336278906731777723
3286 77 18407760330690734836
335352 9 18266180530724467181
350125 39 18410860923817146819
351380 180 18412543202187706263
3545911 37 18339081609078760644
4214541 1 18340206301978681659
4409770 3 17538836989192441460
474 4 17532936219091192020
5104073 3 18413113870366203259
67856867 119 18266733782652341648
7097593 13 18336542802576241902
7832392 63 18336828602458341088
9709674 26 18337677519682308122
9971528 1 18411134711024145038
9981440 41 17614562970553434048

> <PUBCHEM_SHAPE_MULTIPOLES>
406.24
10.57
3.7
0.8
2.76
2.17
-0.01
-3.46
-0.1
-2.34
0.28
-0.48
0.1
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.705

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$