626667
  -OEChem-03252306053D

 41 45  0     1  0  0  0  0  0999 V2000
   -1.9583   -0.2629   -1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    2.3048   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -2.9461   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.8252   -0.3330 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3185    0.5443   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758    1.2450    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.6183    0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1329    0.9474   -0.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2512    0.5899   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.8391   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8940    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.1675   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.5723    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -1.2506   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.9577   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.1895    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    2.5365    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -2.8539    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    0.4783   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -2.5118   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -3.3265    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    2.0528    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.1446    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    1.3906   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.6168   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.0460   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -0.9104    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.4955    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.9245   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    0.4475   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    2.6549    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.2862    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -3.4796    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.8079   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.5967    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    0.9946    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -4.3239    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.2398   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    2.1193    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    2.8022    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.0456    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
626667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.08
15 -0.06
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 0.08
21 -0.15
22 0.28
3 -0.53
31 0.15
32 0.15
33 0.15
37 0.15
38 0.45
4 -0.81
5 0.28
6 -0.28
7 0.41
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 5 8 10 14 rings
6 10 13 14 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00098FEB00000001

> <PUBCHEM_MMFF94_ENERGY>
78.8539

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.599

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335985379855678347
10863032 1 18341607097351846828
10948715 1 18336834065546348512
1100329 8 18195519286294370890
11578080 2 16337572406269744088
12423570 1 11198388430111081460
12716301 132 18412821417052085560
12788726 201 18120394286769165918
13027679 85 17976815711712112598
13140716 1 17758951915101396131
14787075 74 18273210907031281361
14790565 3 18340778026493176232
14817 1 8830401968662029532
14955137 171 17618790158706882394
15163728 17 14474381757259022347
16752209 62 18335134344923326991
16945 1 18116975857942322020
19591789 44 18338803286576702091
20510252 161 18265328593906966698
20600515 1 17394417622488846277
2334 1 18338499855690153527
23419403 2 17202760556687149552
23493267 7 18272651238458871188
23557571 272 18199197350848432428
23558518 356 18196650911440396841
23559900 14 18272086077325143240
2748010 2 16678063330203784978
276578 36 18266747874197563629
404807 78 18041857211618487731
427121 178 18200043819692419521
4340502 62 18264501593928693233
576247 118 17765181718177644270
5845 1 17053353432126576384
6438718 38 18059858406660211407
70251023 43 17628053896131250174
7495541 125 10950607498114537461
81228 2 18266756850636669969

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
4.93
3.69
1.37
1.35
2.67
0.23
-2.52
0.13
-3.02
-1.08
0.44
-0.22
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.589

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$