4369021
  -OEChem-12242200203D

 28 28  0     1  0  0  0  0  0999 V2000
    0.9953   -1.1862    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -2.0046    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.2147   -1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -1.1825   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.5335    0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.2962    1.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.0353    0.6799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5069    1.2175    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.0037   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.8261   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.0931    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.6490    0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9200   -1.1047   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    0.2243   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.3155    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.8356    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    0.9270    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    1.5584   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    3.0548   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    1.8519   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    2.5979    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.7320    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.4413   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    0.7231   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    0.6682    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.7360    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -2.7587   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -1.3748   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4369021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
35
14
34
26
27
9
24
38
32
41
16
39
28
21
15
20
17
5
33
18
31
11
12
29
19
23
10
36
25
40
7
13
3
30
37
4
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.57
12 0.33
13 0.66
14 0.28
2 -0.65
25 0.36
26 0.36
27 0.5
28 0.4
3 -0.57
4 -0.68
5 -0.66
6 -0.99
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 cation
1 6 donor
3 2 3 13 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0042AA7D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4385

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17327155673207067237
10353120 184 18262240052780663631
12202030 40 17418089918882676494
12423570 1 13934191372705485349
12716758 59 18269839726696081720
12932764 1 18336268955282204984
13024252 1 16732701627968864881
13380535 21 18339090271827421235
13538477 17 18040716931079735361
14614273 12 18189318135155274949
14817 1 13300378813738653301
14993402 34 18336547132130415445
15219456 202 17846495933353948504
15775835 57 18335141942936725488
16945 1 18261674774981569065
20511035 2 17321252416404266737
20525323 117 18338786896770315648
20645464 45 18059282176272155208
20645476 183 17824271401404919509
20645477 70 17329703735982067063
20871998 184 18272088322801598989
20871998 22 18196660798586571787
22802520 49 18271534104253160686
23402539 116 18195230338185276174
23552423 10 18187367623007510088
23557571 272 18342173380131733976
23559900 14 18126568925987961254
2748010 2 18272651238052475030
3248919 1 17418366965932734344
369184 2 13479138986071913833
449060 23 18269842089081328671
53812653 217 18260553273189542921
8030462 33 17748827414695973152
81228 2 18411132554692164745

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
4.61
1.92
1.2
2.28
0.03
-0.15
-0.48
-0.17
-1.53
-0.27
0.56
-0.2
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.823

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$