29979100
  -OEChem-05052407463D

 28 28  0     0  0  0  0  0  0999 V2000
    3.3289    1.4395    0.2787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    1.7957   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -1.4352   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.8231    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.3638   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.9685   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    0.9932   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.2089    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.1716   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.6225   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.5423    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.7344    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    3.1704    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -2.0820    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.3173   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.9177   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.2678    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.8670    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -2.2307   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    2.5896    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.2075   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.9181    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    3.6578    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    3.6699   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    3.2958    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -2.6325    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -2.7927    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -1.3536    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29979100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
9
15
4
10
19
20
16
7
11
13
6
3
14
8
21
2
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.08
11 -0.15
12 0.18
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
21 0.36
22 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
01C971DC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.5062

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18195526119492016268
11680611 10 18115576042143233344
12423570 1 10086771862012640567
13140716 1 18268707217124766648
13380535 76 17908419152345431237
14252887 29 18127991881973660119
14790565 3 17978523253492634153
161256 15 18271254901414253108
16945 1 18268981167250150780
193761 8 18340204098781869140
20511035 2 18057306311296627252
20645477 70 18339632417249996071
20871998 184 18129658591155908455
20871998 22 18338523035691810671
21501502 16 18410576141536471492
2334 1 18412541003201432444
23526113 38 18045751672586316591
23552423 10 18334858299217606860
23558518 356 18261680272339105080
25610 137 18337111275514779500
2748010 2 18342450405385033108
3071541 236 17977095760896844065
54173680 148 18194684769747938151
68250623 7 18336549317893923816
81228 2 18262250923611947713

> <PUBCHEM_SHAPE_MULTIPOLES>
273.26
5.48
2.94
0.79
0.96
1.64
-0.03
-2.95
-1.22
0.58
-0.49
0.01
-0.21
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.069

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$