43298711
  -OEChem-06192423213D

 22 22  0     0  0  0  0  0  0999 V2000
   -4.2518    0.1660    0.2378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -1.2949   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    0.3886    0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.1907   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    1.1459   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -0.8903    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.3525   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.3758    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.1411   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    0.8398   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.4225   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.5951    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.9121   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -1.8290   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -1.0401    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.2857   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.6665   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.0149    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.4309    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    1.3600    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.8137    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.9689   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43298711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
32
29
31
4
22
26
11
14
33
5
8
18
30
34
9
27
28
7
21
23
20
25
13
3
16
12
24
19
17
6
10
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.35
2 -0.57
20 0.37
3 -0.73
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
4 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0294AF9700000001

> <PUBCHEM_MMFF94_ENERGY>
17.3006

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17894356553213473530
11062470 55 12895349988958962057
12897270 3 18273496797123017820
12932764 1 18187352238297544684
14325111 11 18186519895178962217
14390081 3 17749104487062309837
15775835 57 18333733528660251310
170605 34 17749107777086250138
18186145 218 18334573538153077700
190213 19 18187082849743946305
20201158 50 16630811001797673662
20211469 26 10375874065017415865
20279233 1 15339117952927131062
20281407 28 14549022086993847500
20645477 70 18337954485043519878
20711985 344 15840729373897287146
21119208 17 18343868809707484244
21293036 1 18201718457495130249
22485316 2 13901905596429318564
23402539 116 17988635260100754805
23402655 69 18335417941613888565
3248919 1 16988851587484345626
581208 293 11312053240682645356
9939556 21 18412542141140717740

> <PUBCHEM_SHAPE_MULTIPOLES>
196.81
7.1
1.07
0.81
3.09
0.01
-0.06
0.83
0.56
-0.23
0.08
0.05
-0.06
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.152

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
