249708
  -OEChem-06192423163D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4963    0.8575    0.2315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    0.1339    0.9823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    1.5731   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.5350   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.2216   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -1.2280   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    1.1179   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -0.8947    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.6709   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    1.4510    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.4447    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.3456   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -0.3734   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.9566   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -1.6771    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.5258   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -3.3272    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -2.9009    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -2.9259   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.4987    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.4606   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -0.0855   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
249708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
7
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.57
13 0.35
14 0.15
15 0.15
16 0.37
2 -0.29
20 0.15
3 -0.57
4 -0.55
5 0.12
6 -0.14
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0003CF6C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.2619

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334573546885417636
10608611 8 18263357010729327869
10980938 120 18411696556590703078
11471102 20 18411413990845143757
12346645 44 18341611507803315856
12932764 1 17488726922601970717
13380535 76 18335700571979129530
14251717 144 18411131442052957511
14325111 11 18410570673842630700
15219456 202 18262234417952259557
15442244 35 17908705025389842793
15775835 57 18202002157180465261
16945 1 18410846659803501950
17844478 74 18113901533416361717
18186145 218 18201998850140270676
193761 8 17762613989486679692
200 152 18271794740676129973
20201158 50 18334295353495940195
20279233 1 17822012004326967483
20645477 70 18267855100156296519
20871998 22 17910957941858673502
21524375 3 18340483469287765334
23402539 116 18342447188211720949
23402655 69 18341602690720988101
23557571 272 17023464136407195087
2748010 2 18121771729957035590
33824 294 18335702724163965835
366044 4 18410290350339135514
5104073 3 18336544902583317257
528886 8 18410846690190026338
53812653 166 18341889736185632048
7364860 26 18270963419063925190
81228 2 17545021062997963138
81539 233 18260825981958868926

> <PUBCHEM_SHAPE_MULTIPOLES>
260.42
7.58
1.88
0.73
4.06
1.07
0.08
-2.19
1.52
-0.81
-0.05
0.4
-0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.653

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
